4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C22H27N7O2 — CID 123501168

IUPAC4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NC(C)C)CC4)c(OC)cc1N
InChIInChI=1S/C22H27N7O2/c1-11(2)27-22(30)12-4-5-16-14(6-12)19-20(28-16)25-10-26-21(19)29-17-7-13(9-23)15(24)8-18(17)31-3/h7-12,23H,4-6,24H2,1-3H3,(H,27,30)(H2,25,26,28,29)/b23-9+
InChIKeyFUGCYTCUICHCOM-NUGSKGIGSA-N
MW421.51 g/mol
LogP2.92
Rot. Bonds6

About 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 123501168) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID123501168
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NC(C)C)CC4)c(OC)cc1N
InChIInChI=1S/C22H27N7O2/c1-11(2)27-22(30)12-4-5-16-14(6-12)19-20(28-16)25-10-26-21(19)29-17-7-13(9-23)15(24)8-18(17)31-3/h7-12,23H,4-6,24H2,1-3H3,(H,27,30)(H2,25,26,28,29)/b23-9+
InChIKeyFUGCYTCUICHCOM-NUGSKGIGSA-N
XLogP2.92
TPSA141.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062468
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062918
4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062583
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062656
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
4-[[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]butan-2-one
CID 123988050

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 123501168) is 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is [H]/N=C/c1cc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NC(C)C)CC4)c(OC)cc1N.
What is the InChIKey of 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is FUGCYTCUICHCOM-NUGSKGIGSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-11(2)27-22(30)12-4-5-16-14(6-12)19-20(28-16)25-10-26-21(19)29-17-7-13(9-23)15(24)8-18(17)31-3/h7-12,23H,4-6,24H2,1-3H3,(H,27,30)(H2,25,26,28,29)/b23-9+.
What are the key properties of 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 123501168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).