N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide

C22H18N6O — CID 172623034

IUPACN-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide
SMILESNc1nc(N)c2ccc(CNC(=O)c3c[nH]c4ccc5ccccc5c34)cc2n1
InChIInChI=1S/C22H18N6O/c23-20-15-7-5-12(9-18(15)27-22(24)28-20)10-26-21(29)16-11-25-17-8-6-13-3-1-2-4-14(13)19(16)17/h1-9,11,25H,10H2,(H,26,29)(H4,23,24,27,28)
InChIKeyBFUUOCHUTCFJLS-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.36
Rot. Bonds3

About N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide

N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide (PubChem CID 172623034) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide
PubChem CID172623034
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC NameN-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide
SMILESNc1nc(N)c2ccc(CNC(=O)c3c[nH]c4ccc5ccccc5c34)cc2n1
InChIInChI=1S/C22H18N6O/c23-20-15-7-5-12(9-18(15)27-22(24)28-20)10-26-21(29)16-11-25-17-8-6-13-3-1-2-4-14(13)19(16)17/h1-9,11,25H,10H2,(H,26,29)(H4,23,24,27,28)
InChIKeyBFUUOCHUTCFJLS-UHFFFAOYSA-N
XLogP3.36
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
CID 172622957
1-(3H-benzo[e]indol-1-yl)ethanone
CID 170857784
6-amino-N-[(3-fluorophenyl)methyl]-1H-indole-3-carboxamide
CID 61095134
N-[(2-aminoquinazolin-7-yl)methyl]benzamide
CID 172623023
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 599695
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
2-amino-N-benzylquinoline-3-carboxamide
CID 14177193
N-[(4-cyanophenyl)methyl]-1H-indole-3-carboxamide
CID 60919239
7-chloro-N-[[4-(methylaminomethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 18473034
2-amino-N-[(4-phenylphenyl)methyl]quinoline-3-carboxamide
CID 53382850
6-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113206539

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide?
The IUPAC name of N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide (CID 172623034) is N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide.
What is the SMILES notation for N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide?
The canonical SMILES for N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide is Nc1nc(N)c2ccc(CNC(=O)c3c[nH]c4ccc5ccccc5c34)cc2n1.
What is the InChIKey of N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide?
The InChIKey is BFUUOCHUTCFJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c23-20-15-7-5-12(9-18(15)27-22(24)28-20)10-26-21(29)16-11-25-17-8-6-13-3-1-2-4-14(13)19(16)17/h1-9,11,25H,10H2,(H,26,29)(H4,23,24,27,28).
What are the key properties of N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide?
N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-diaminoquinazolin-7-yl)methyl]-3H-benzo[e]indole-1-carboxamide is sourced from PubChem (CID 172623034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).