N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide

C18H16N6O — CID 172622957

IUPACN-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
SMILESNc1nc(N)c2cc(CNC(=O)c3ccc4[nH]ccc4c3)ccc2n1
InChIInChI=1S/C18H16N6O/c19-16-13-7-10(1-3-15(13)23-18(20)24-16)9-22-17(25)12-2-4-14-11(8-12)5-6-21-14/h1-8,21H,9H2,(H,22,25)(H4,19,20,23,24)
InChIKeyWNXVPRQRBBKJRT-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.21
Rot. Bonds3

About N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide

N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide (PubChem CID 172622957) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
PubChem CID172622957
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC NameN-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
SMILESNc1nc(N)c2cc(CNC(=O)c3ccc4[nH]ccc4c3)ccc2n1
InChIInChI=1S/C18H16N6O/c19-16-13-7-10(1-3-15(13)23-18(20)24-16)9-22-17(25)12-2-4-14-11(8-12)5-6-21-14/h1-8,21H,9H2,(H,22,25)(H4,19,20,23,24)
InChIKeyWNXVPRQRBBKJRT-UHFFFAOYSA-N
XLogP2.21
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 599695
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63718652
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-5-carboxamide
CID 154860077
N-(1H-indol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 68637610
N-[(3-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 60764843
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724
N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
CID 63716738

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide (CID 172622957) is N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide is Nc1nc(N)c2cc(CNC(=O)c3ccc4[nH]ccc4c3)ccc2n1.
What is the InChIKey of N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide?
The InChIKey is WNXVPRQRBBKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-16-13-7-10(1-3-15(13)23-18(20)24-16)9-22-17(25)12-2-4-14-11(8-12)5-6-21-14/h1-8,21H,9H2,(H,22,25)(H4,19,20,23,24).
What are the key properties of N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide?
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide has a molecular weight of 332.37 g/mol, XLogP of 2.21, 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-6-yl)methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 172622957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).