(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

C28H25N7O — CID 118388727

IUPAC(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
SMILESC[C@@]1(O)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C28H25N7O/c1-28(36)15-29-11-10-22(28)34-27-24-19(16-5-4-6-16)13-30-14-21(24)33-25(35-27)18-9-12-31-26-23(18)17-7-2-3-8-20(17)32-26/h2-9,12-14,22,29,36H,10-11,15H2,1H3,(H,31,32)(H,33,34,35)/t22-,28-/m1/s1
InChIKeyFZHOOQVHTFKXOS-SKCUWOTOSA-N
MW475.56 g/mol
LogP4.20
Rot. Bonds4

About (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

(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 (PubChem CID 118388727) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118388727
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name(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
SMILESC[C@@]1(O)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C28H25N7O/c1-28(36)15-29-11-10-22(28)34-27-24-19(16-5-4-6-16)13-30-14-21(24)33-25(35-27)18-9-12-31-26-23(18)17-7-2-3-8-20(17)32-26/h2-9,12-14,22,29,36H,10-11,15H2,1H3,(H,31,32)(H,33,34,35)/t22-,28-/m1/s1
InChIKeyFZHOOQVHTFKXOS-SKCUWOTOSA-N
XLogP4.20
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118388690
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-piperidin-4-yl-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388816
(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
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
4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
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
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-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane
CID 144934835
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(O)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12.
What is the InChIKey of (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?
The InChIKey is FZHOOQVHTFKXOS-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H25N7O/c1-28(36)15-29-11-10-22(28)34-27-24-19(16-5-4-6-16)13-30-14-21(24)33-25(35-27)18-9-12-31-26-23(18)17-7-2-3-8-20(17)32-26/h2-9,12-14,22,29,36H,10-11,15H2,1H3,(H,31,32)(H,33,34,35)/t22-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118388727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).