12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

C67H107F9N20O15 — CID 170099057

IUPAC12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
SMILESCNc1cc(C(F)(F)F)nc(OC/C(N)=C/NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)NC(=O)CCCCCCCCCCC(=O)O)n1
InChIInChI=1S/C67H107F9N20O15/c1-81-53-38-50(65(68,69)70)89-61(92-53)109-44-47(77)41-84-20-26-103-32-34-105-28-22-86-56(97)14-17-64(95-59(100)12-10-8-6-4-5-7-9-11-13-60(101)102,18-15-57(98)87-23-29-106-35-33-104-27-21-85-42-48(78)45-110-62-90-51(66(71,72)73)39-54(82-2)93-62)19-16-58(99)88-24-30-107-36-37-108-31-25-96(80)43-49(79)46-111-63-91-52(67(74,75)76)40-55(83-3)94-63/h38-43,84-85H,4-37,44-46,77-80H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H,95,100)(H,101,102)(H,81,89,92)(H,82,90,93)(H,83,91,94)/b47-41-,48-42-,49-43-
InChIKeyAAJOWJLXLGDYEK-JHYRYKIWSA-N
MW1603.70 g/mol
LogP4.16
Rot. Bonds63

About 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (PubChem CID 170099057) has the molecular formula C67H107F9N20O15 and a molecular weight of 1603.70 g/mol. Its IUPAC name is 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
PubChem CID170099057
Molecular FormulaC67H107F9N20O15
Molecular Weight1603.70 g/mol
Exact Mass1602.81
IUPAC Name12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
SMILESCNc1cc(C(F)(F)F)nc(OC/C(N)=C/NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)NC(=O)CCCCCCCCCCC(=O)O)n1
InChIInChI=1S/C67H107F9N20O15/c1-81-53-38-50(65(68,69)70)89-61(92-53)109-44-47(77)41-84-20-26-103-32-34-105-28-22-86-56(97)14-17-64(95-59(100)12-10-8-6-4-5-7-9-11-13-60(101)102,18-15-57(98)87-23-29-106-35-33-104-27-21-85-42-48(78)45-110-62-90-51(66(71,72)73)39-54(82-2)93-62)19-16-58(99)88-24-30-107-36-37-108-31-25-96(80)43-49(79)46-111-63-91-52(67(74,75)76)40-55(83-3)94-63/h38-43,84-85H,4-37,44-46,77-80H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H,95,100)(H,101,102)(H,81,89,92)(H,82,90,93)(H,83,91,94)/b47-41-,48-42-,49-43-
InChIKeyAAJOWJLXLGDYEK-JHYRYKIWSA-N
XLogP4.16
TPSA481.58 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds63
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.70
LogP ≤ 54.16
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The IUPAC name of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (CID 170099057) is 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.
What is the SMILES notation for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The canonical SMILES for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is CNc1cc(C(F)(F)F)nc(OC/C(N)=C/NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc2nc(NC)cc(C(F)(F)F)n2)NC(=O)CCCCCCCCCCC(=O)O)n1.
What is the InChIKey of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The InChIKey is AAJOWJLXLGDYEK-JHYRYKIWSA-N. The full InChI is InChI=1S/C67H107F9N20O15/c1-81-53-38-50(65(68,69)70)89-61(92-53)109-44-47(77)41-84-20-26-103-32-34-105-28-22-86-56(97)14-17-64(95-59(100)12-10-8-6-4-5-7-9-11-13-60(101)102,18-15-57(98)87-23-29-106-35-33-104-27-21-85-42-48(78)45-110-62-90-51(66(71,72)73)39-54(82-2)93-62)19-16-58(99)88-24-30-107-36-37-108-31-25-96(80)43-49(79)46-111-63-91-52(67(74,75)76)40-55(83-3)94-63/h38-43,84-85H,4-37,44-46,77-80H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H,95,100)(H,101,102)(H,81,89,92)(H,82,90,93)(H,83,91,94)/b47-41-,48-42-,49-43-.
What are the key properties of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid has a molecular weight of 1603.70 g/mol, XLogP of 4.16, 63 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 170099057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).