methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C30H36F3N7O2 — CID 138630860

IUPACmethyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCNC(N)(c1cccc(Cc2nc(NCCCN3CCCCC3)c3c(n2)[nH]c2cc(C(=O)OC)ccc23)c1)C(F)(F)F
InChIInChI=1S/C30H36F3N7O2/c1-35-29(34,30(31,32)33)21-9-6-8-19(16-21)17-24-38-26(36-12-7-15-40-13-4-3-5-14-40)25-22-11-10-20(28(41)42-2)18-23(22)37-27(25)39-24/h6,8-11,16,18,35H,3-5,7,12-15,17,34H2,1-2H3,(H2,36,37,38,39)
InChIKeyQNOSZYLDXPAYGT-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.67
Rot. Bonds10

About methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 138630860) has the molecular formula C30H36F3N7O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID138630860
Molecular FormulaC30H36F3N7O2
Molecular Weight583.66 g/mol
Exact Mass583.29
IUPAC Namemethyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCNC(N)(c1cccc(Cc2nc(NCCCN3CCCCC3)c3c(n2)[nH]c2cc(C(=O)OC)ccc23)c1)C(F)(F)F
InChIInChI=1S/C30H36F3N7O2/c1-35-29(34,30(31,32)33)21-9-6-8-19(16-21)17-24-38-26(36-12-7-15-40-13-4-3-5-14-40)25-22-11-10-20(28(41)42-2)18-23(22)37-27(25)39-24/h6,8-11,16,18,35H,3-5,7,12-15,17,34H2,1-2H3,(H2,36,37,38,39)
InChIKeyQNOSZYLDXPAYGT-UHFFFAOYSA-N
XLogP4.67
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 138630860) is methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is CNC(N)(c1cccc(Cc2nc(NCCCN3CCCCC3)c3c(n2)[nH]c2cc(C(=O)OC)ccc23)c1)C(F)(F)F.
What is the InChIKey of methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is QNOSZYLDXPAYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O2/c1-35-29(34,30(31,32)33)21-9-6-8-19(16-21)17-24-38-26(36-12-7-15-40-13-4-3-5-14-40)25-22-11-10-20(28(41)42-2)18-23(22)37-27(25)39-24/h6,8-11,16,18,35H,3-5,7,12-15,17,34H2,1-2H3,(H2,36,37,38,39).
What are the key properties of methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 583.66 g/mol, XLogP of 4.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[1-amino-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 138630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).