1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane

C49H54N12O2 — CID 157428599

IUPAC1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane
SMILESC.O=C(CO)N1CCc2nc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)ccc2C1.c1ccc2c(c1)c1cnc(Nc3ccc4c(n3)CCNC4)nc1n2C1CCCC1
InChIInChI=1S/C25H26N6O2.C23H24N6.CH4/c32-15-23(33)30-12-11-20-16(14-30)9-10-22(27-20)28-25-26-13-19-18-7-3-4-8-21(18)31(24(19)29-25)17-5-1-2-6-17;1-2-6-16(5-1)29-20-8-4-3-7-17(20)18-14-25-23(28-22(18)29)27-21-10-9-15-13-24-12-11-19(15)26-21;/h3-4,7-10,13,17,32H,1-2,5-6,11-12,14-15H2,(H,26,27,28,29);3-4,7-10,14,16,24H,1-2,5-6,11-13H2,(H,25,26,27,28);1H4
InChIKeyBQGJASQNAAHLFO-UHFFFAOYSA-N
MW843.05 g/mol
LogP8.84
Rot. Bonds7

About 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane

1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane (PubChem CID 157428599) has the molecular formula C49H54N12O2 and a molecular weight of 843.05 g/mol. Its IUPAC name is 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane.

Molecular Properties

Compound Name1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane
PubChem CID157428599
Molecular FormulaC49H54N12O2
Molecular Weight843.05 g/mol
Exact Mass842.45
IUPAC Name1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane
SMILESC.O=C(CO)N1CCc2nc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)ccc2C1.c1ccc2c(c1)c1cnc(Nc3ccc4c(n3)CCNC4)nc1n2C1CCCC1
InChIInChI=1S/C25H26N6O2.C23H24N6.CH4/c32-15-23(33)30-12-11-20-16(14-30)9-10-22(27-20)28-25-26-13-19-18-7-3-4-8-21(18)31(24(19)29-25)17-5-1-2-6-17;1-2-6-16(5-1)29-20-8-4-3-7-17(20)18-14-25-23(28-22(18)29)27-21-10-9-15-13-24-12-11-19(15)26-21;/h3-4,7-10,13,17,32H,1-2,5-6,11-12,14-15H2,(H,26,27,28,29);3-4,7-10,14,16,24H,1-2,5-6,11-13H2,(H,25,26,27,28);1H4
InChIKeyBQGJASQNAAHLFO-UHFFFAOYSA-N
XLogP8.84
TPSA163.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane with MolForge

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Related Compounds

Ethanone, 1-(7,8-dihydro-2-((9-(trans-4-methylcyclohexyl)-9H-pyrido(4',3':4,5)pyrrolo(2,3-d)pyrimidin-2-yl)amino)-1,6-naphthyridin-6(5H)-yl)-2-hydroxy-
CID 60202647
1-(2-((9-cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-hydroxyethanone
CID 66549644
Tas-121
CID 71682991
2-(4-(6-((9-Cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)-1-piperazinyl)-2-oxoethanol
CID 44132901
1,6-Naphthyridine-6(5H)-acetic acid, 7,8-dihydro-2-[[9-(trans-4-methylcyclohexyl)-9H-pyrido[4a(2),3a(2):4,5]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-I+/--oxo-
CID 66548890
2-hydroxy-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
CID 66549646
2-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanol
CID 68313397
2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 90335122
1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 90335123
1-(4-(6-(6-(1H-pyrrolo[3,2-b]pyridin-6-yl)imidazo[1,2-a]pyridin-8-ylamino)pyridin-3-yl)piperazin-1-yl)-2-hydroxyethanone
CID 53390476
US10421765, Example 49
CID 137366299
2-hydroxy-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b]indol-9-yl]phenyl]acetamide
CID 172460175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane?
The IUPAC name of 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane (CID 157428599) is 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane.
What is the SMILES notation for 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane?
The canonical SMILES for 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane is C.O=C(CO)N1CCc2nc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)ccc2C1.c1ccc2c(c1)c1cnc(Nc3ccc4c(n3)CCNC4)nc1n2C1CCCC1.
What is the InChIKey of 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane?
The InChIKey is BQGJASQNAAHLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C23H24N6.CH4/c32-15-23(33)30-12-11-20-16(14-30)9-10-22(27-20)28-25-26-13-19-18-7-3-4-8-21(18)31(24(19)29-25)17-5-1-2-6-17;1-2-6-16(5-1)29-20-8-4-3-7-17(20)18-14-25-23(28-22(18)29)27-21-10-9-15-13-24-12-11-19(15)26-21;/h3-4,7-10,13,17,32H,1-2,5-6,11-12,14-15H2,(H,26,27,28,29);3-4,7-10,14,16,24H,1-2,5-6,11-13H2,(H,25,26,27,28);1H4.
What are the key properties of 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane?
1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane has a molecular weight of 843.05 g/mol, XLogP of 8.84, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;9-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrimido[4,5-b]indol-2-amine;methane is sourced from PubChem (CID 157428599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).