(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

C28H26ClN7 — CID 118234600

IUPAC(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2nc(-c3ccnc4[nH]c(-c5ccccc5Cl)cc34)nc3cncc(C4CC4)c23)C1
InChIInChI=1S/C28H26ClN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17H,3-4,7-8,11,15,30H2,(H,32,33)/t17-/m0/s1
InChIKeySMKUXXSFBULGCL-KRWDZBQOSA-N
MW496.02 g/mol
LogP5.69
Rot. Bonds4

About (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 118234600) has the molecular formula C28H26ClN7 and a molecular weight of 496.02 g/mol. Its IUPAC name is (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
PubChem CID118234600
Molecular FormulaC28H26ClN7
Molecular Weight496.02 g/mol
Exact Mass495.19
IUPAC Name(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2nc(-c3ccnc4[nH]c(-c5ccccc5Cl)cc34)nc3cncc(C4CC4)c23)C1
InChIInChI=1S/C28H26ClN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17H,3-4,7-8,11,15,30H2,(H,32,33)/t17-/m0/s1
InChIKeySMKUXXSFBULGCL-KRWDZBQOSA-N
XLogP5.69
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine with MolForge

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Related Compounds

1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224929
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
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
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
(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
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
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118225045
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388293
1-[(4R)-5-cyclopropyl-2-[2-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224970

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (CID 118234600) is (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is N[C@H]1CCCN(c2nc(-c3ccnc4[nH]c(-c5ccccc5Cl)cc34)nc3cncc(C4CC4)c23)C1.
What is the InChIKey of (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is SMKUXXSFBULGCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26ClN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17H,3-4,7-8,11,15,30H2,(H,32,33)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 496.02 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 118234600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).