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

C27H25N7 — CID 139473906

IUPACN-[(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
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(NC4[C@@H]5CNC[C@@H]45)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C27H25N7/c1-2-7-20-15(6-1)22-16(8-9-30-26(22)31-20)25-32-21-13-29-10-17(14-4-3-5-14)23(21)27(34-25)33-24-18-11-28-12-19(18)24/h1-2,6-10,13-14,18-19,24,28H,3-5,11-12H2,(H,30,31)(H,32,33,34)/t18-,19-/m1/s1
InChIKeyBJIRLOGWCVCBKU-RTBURBONSA-N
MW447.55 g/mol
LogP4.62
Rot. Bonds4

About 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

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 (PubChem CID 139473906) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID139473906
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC NameN-[(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
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(NC4[C@@H]5CNC[C@@H]45)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C27H25N7/c1-2-7-20-15(6-1)22-16(8-9-30-26(22)31-20)25-32-21-13-29-10-17(14-4-3-5-14)23(21)27(34-25)33-24-18-11-28-12-19(18)24/h1-2,6-10,13-14,18-19,24,28H,3-5,11-12H2,(H,30,31)(H,32,33,34)/t18-,19-/m1/s1
InChIKeyBJIRLOGWCVCBKU-RTBURBONSA-N
XLogP4.62
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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
(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
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-[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
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
(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
5-cyclobutyl-N-(morpholin-3-ylmethyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388110
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,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-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118410204
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)[nH]c1nccc(-c3nc(NC4[C@@H]5CNC[C@@H]45)c4c(C5CCC5)cncc4n3)c12.
What is the InChIKey of 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?
The InChIKey is BJIRLOGWCVCBKU-RTBURBONSA-N. The full InChI is InChI=1S/C27H25N7/c1-2-7-20-15(6-1)22-16(8-9-30-26(22)31-20)25-32-21-13-29-10-17(14-4-3-5-14)23(21)27(34-25)33-24-18-11-28-12-19(18)24/h1-2,6-10,13-14,18-19,24,28H,3-5,11-12H2,(H,30,31)(H,32,33,34)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139473906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).