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

C28H27N7 — CID 118410193

IUPAC4-[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
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(N4CC[C@@H]5CNC[C@@H]54)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C28H27N7/c1-2-7-21-18(6-1)24-19(8-10-31-27(24)32-21)26-33-22-14-30-13-20(16-4-3-5-16)25(22)28(34-26)35-11-9-17-12-29-15-23(17)35/h1-2,6-8,10,13-14,16-17,23,29H,3-5,9,11-12,15H2,(H,31,32)/t17-,23+/m1/s1
InChIKeyBEJYXBIVLAJWCJ-HXOBKFHXSA-N
MW461.57 g/mol
LogP4.79
Rot. Bonds3

About 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

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 (PubChem CID 118410193) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118410193
Molecular FormulaC28H27N7
Molecular Weight461.57 g/mol
Exact Mass461.23
IUPAC Name4-[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
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(N4CC[C@@H]5CNC[C@@H]54)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C28H27N7/c1-2-7-21-18(6-1)24-19(8-10-31-27(24)32-21)26-33-22-14-30-13-20(16-4-3-5-16)25(22)28(34-26)35-11-9-17-12-29-15-23(17)35/h1-2,6-8,10,13-14,16-17,23,29H,3-5,9,11-12,15H2,(H,31,32)/t17-,23+/m1/s1
InChIKeyBEJYXBIVLAJWCJ-HXOBKFHXSA-N
XLogP4.79
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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-[(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
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-(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
(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
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-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole
CID 118388487
4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 161016779
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
CID 123791487

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)[nH]c1nccc(-c3nc(N4CC[C@@H]5CNC[C@@H]54)c4c(C5CCC5)cncc4n3)c12.
What is the InChIKey of 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?
The InChIKey is BEJYXBIVLAJWCJ-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H27N7/c1-2-7-21-18(6-1)24-19(8-10-31-27(24)32-21)26-33-22-14-30-13-20(16-4-3-5-16)25(22)28(34-26)35-11-9-17-12-29-15-23(17)35/h1-2,6-8,10,13-14,16-17,23,29H,3-5,9,11-12,15H2,(H,31,32)/t17-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.57 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).