4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine

C24H24N8S — CID 147853440

IUPAC4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3C[C@H](N)C[C@H]3C)c12
InChIInChI=1S/C24H24N8S/c1-13-9-14(25)12-32(13)23-20-16-5-3-6-18(26-2)21(16)29-22(20)30-24(31-23)33-15-10-19-17(28-11-15)7-4-8-27-19/h3-8,10-11,13-14,26H,9,12,25H2,1-2H3,(H,29,30,31)/t13-,14-/m1/s1
InChIKeyHVGPFJSMXKGSHG-ZIAGYGMSSA-N
MW456.58 g/mol
LogP4.17
Rot. Bonds4

About 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine

4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 147853440) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID147853440
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3C[C@H](N)C[C@H]3C)c12
InChIInChI=1S/C24H24N8S/c1-13-9-14(25)12-32(13)23-20-16-5-3-6-18(26-2)21(16)29-22(20)30-24(31-23)33-15-10-19-17(28-11-15)7-4-8-27-19/h3-8,10-11,13-14,26H,9,12,25H2,1-2H3,(H,29,30,31)/t13-,14-/m1/s1
InChIKeyHVGPFJSMXKGSHG-ZIAGYGMSSA-N
XLogP4.17
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 152890402
4-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 158379382
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123957304
[(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol
CID 126565360
(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
CID 89460851
4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 66549094
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 157101761
3-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,5-naphthyridine
CID 89460808
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 90066435
ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 89460947
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 147853440) is 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cccc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3C[C@H](N)C[C@H]3C)c12.
What is the InChIKey of 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is HVGPFJSMXKGSHG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C24H24N8S/c1-13-9-14(25)12-32(13)23-20-16-5-3-6-18(26-2)21(16)29-22(20)30-24(31-23)33-15-10-19-17(28-11-15)7-4-8-27-19/h3-8,10-11,13-14,26H,9,12,25H2,1-2H3,(H,29,30,31)/t13-,14-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 456.58 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 147853440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).