2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C28H31N7 — CID 121279942

IUPAC2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)c2cc(C3C[C@H]4CC[C@@H]3C4)[nH]c2n1
InChIInChI=1S/C28H31N7/c1-2-18-11-16(1)12-20(18)23-13-21-19(5-6-31-26(21)32-23)27-33-24-15-30-14-22(17-3-4-17)25(24)28(34-27)35-9-7-29-8-10-35/h5-6,13-18,20,29H,1-4,7-12H2,(H,31,32)/t16-,18+,20?/m0/s1
InChIKeyUVFLSVZFFVHGIV-HYJPWMOMSA-N
MW465.61 g/mol
LogP4.76
Rot. Bonds4

About 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 121279942) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID121279942
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC Name2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)c2cc(C3C[C@H]4CC[C@@H]3C4)[nH]c2n1
InChIInChI=1S/C28H31N7/c1-2-18-11-16(1)12-20(18)23-13-21-19(5-6-31-26(21)32-23)27-33-24-15-30-14-22(17-3-4-17)25(24)28(34-27)35-9-7-29-8-10-35/h5-6,13-18,20,29H,1-4,7-12H2,(H,31,32)/t16-,18+,20?/m0/s1
InChIKeyUVFLSVZFFVHGIV-HYJPWMOMSA-N
XLogP4.76
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine with MolForge

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Related Compounds

1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 90098795
5-cyclopropyl-2-[2-[(2-methyloxolan-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 144599759
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538
(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
CID 144885064
5-cyclopropyl-2-[3-(4-fluorophenyl)-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118225006
4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
CID 123791487
2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118224834
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(oxolan-3-yl)pyridin-2-amine
CID 90098558
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-3-fluoro-N-phenylpyridin-2-amine
CID 90098933

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 121279942) is 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is c1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)c2cc(C3C[C@H]4CC[C@@H]3C4)[nH]c2n1.
What is the InChIKey of 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is UVFLSVZFFVHGIV-HYJPWMOMSA-N. The full InChI is InChI=1S/C28H31N7/c1-2-18-11-16(1)12-20(18)23-13-21-19(5-6-31-26(21)32-23)27-33-24-15-30-14-22(17-3-4-17)25(24)28(34-27)35-9-7-29-8-10-35/h5-6,13-18,20,29H,1-4,7-12H2,(H,31,32)/t16-,18+,20?/m0/s1.
What are the key properties of 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 465.61 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 121279942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).