(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol

C28H29N7O — CID 118388689

IUPAC(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
SMILESO[C@H]1CNCC[C@H](Nc2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)C1
InChIInChI=1S/C28H29N7O/c36-18-12-17(8-10-29-13-18)32-28-25-21(16-4-3-5-16)14-30-15-23(25)34-26(35-28)20-9-11-31-27-24(20)19-6-1-2-7-22(19)33-27/h1-2,6-7,9,11,14-18,29,36H,3-5,8,10,12-13H2,(H,31,33)(H,32,34,35)/t17-,18+/m0/s1
InChIKeyLUVCYALHZFJGDD-ZWKOTPCHSA-N
MW479.59 g/mol
LogP4.51
Rot. Bonds4

About (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol

(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol (PubChem CID 118388689) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
PubChem CID118388689
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
SMILESO[C@H]1CNCC[C@H](Nc2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)C1
InChIInChI=1S/C28H29N7O/c36-18-12-17(8-10-29-13-18)32-28-25-21(16-4-3-5-16)14-30-15-23(25)34-26(35-28)20-9-11-31-27-24(20)19-6-1-2-7-22(19)33-27/h1-2,6-7,9,11,14-18,29,36H,3-5,8,10,12-13H2,(H,31,33)(H,32,34,35)/t17-,18+/m0/s1
InChIKeyLUVCYALHZFJGDD-ZWKOTPCHSA-N
XLogP4.51
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol with MolForge

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Related Compounds

5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388134
N-[(1S,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 139473906
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388100
(3R)-1-[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118388589
N-piperidin-4-yl-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388816
4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 144884987
5-cyclobutyl-N-(morpholin-3-ylmethyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388110
4-[4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-cyclobutylpyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118410193
(3R,4R)-4-[[5-(cyclobutadienyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-3-methylpiperidin-3-ol
CID 118388727
N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane
CID 144934856
(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
CID 118410214

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol?
The IUPAC name of (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol (CID 118388689) is (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol.
What is the SMILES notation for (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol?
The canonical SMILES for (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol is O[C@H]1CNCC[C@H](Nc2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)C1.
What is the InChIKey of (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol?
The InChIKey is LUVCYALHZFJGDD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H29N7O/c36-18-12-17(8-10-29-13-18)32-28-25-21(16-4-3-5-16)14-30-15-23(25)34-26(35-28)20-9-11-31-27-24(20)19-6-1-2-7-22(19)33-27/h1-2,6-7,9,11,14-18,29,36H,3-5,8,10,12-13H2,(H,31,33)(H,32,34,35)/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol?
(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol has a molecular weight of 479.59 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol is sourced from PubChem (CID 118388689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).