N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C58H62ClN15O3 — CID 155432266

IUPACN-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2/C=C/C(=O)Nc2ccccc2Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2CC)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C58H62ClN15O3/c1-6-39-36-60-57(62-41-20-22-42(23-21-41)73-31-27-71(4)28-32-73)69-54(39)65-49-17-10-9-16-48(49)64-52(76)26-19-40-35-43(74-33-29-72(5)30-34-74)24-25-46(40)67-58-61-37-44(56(77)68-53-38(3)13-12-14-45(53)59)55(70-58)66-50-18-11-8-15-47(50)63-51(75)7-2/h7-26,35-37H,2,6,27-34H2,1,3-5H3,(H,63,75)(H,64,76)(H,68,77)(H2,60,62,65,69)(H2,61,66,67,70)/b26-19+
InChIKeyYZMBHWDOUBOCFJ-LGUFXXKBSA-N
MW1052.69 g/mol
LogP10.30
Rot. Bonds18

About N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155432266) has the molecular formula C58H62ClN15O3 and a molecular weight of 1052.69 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155432266
Molecular FormulaC58H62ClN15O3
Molecular Weight1052.69 g/mol
Exact Mass1051.48
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2/C=C/C(=O)Nc2ccccc2Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2CC)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C58H62ClN15O3/c1-6-39-36-60-57(62-41-20-22-42(23-21-41)73-31-27-71(4)28-32-73)69-54(39)65-49-17-10-9-16-48(49)64-52(76)26-19-40-35-43(74-33-29-72(5)30-34-74)24-25-46(40)67-58-61-37-44(56(77)68-53-38(3)13-12-14-45(53)59)55(70-58)66-50-18-11-8-15-47(50)63-51(75)7-2/h7-26,35-37H,2,6,27-34H2,1,3-5H3,(H,63,75)(H,64,76)(H,68,77)(H2,60,62,65,69)(H2,61,66,67,70)/b26-19+
InChIKeyYZMBHWDOUBOCFJ-LGUFXXKBSA-N
XLogP10.30
TPSA199.94 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.69
LogP ≤ 510.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155432266) is N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2/C=C/C(=O)Nc2ccccc2Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2CC)ncc1C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is YZMBHWDOUBOCFJ-LGUFXXKBSA-N. The full InChI is InChI=1S/C58H62ClN15O3/c1-6-39-36-60-57(62-41-20-22-42(23-21-41)73-31-27-71(4)28-32-73)69-54(39)65-49-17-10-9-16-48(49)64-52(76)26-19-40-35-43(74-33-29-72(5)30-34-74)24-25-46(40)67-58-61-37-44(56(77)68-53-38(3)13-12-14-45(53)59)55(70-58)66-50-18-11-8-15-47(50)63-51(75)7-2/h7-26,35-37H,2,6,27-34H2,1,3-5H3,(H,63,75)(H,64,76)(H,68,77)(H2,60,62,65,69)(H2,61,66,67,70)/b26-19+.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 1052.69 g/mol, XLogP of 10.30, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[2-[(E)-3-[2-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).