2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C30H29ClFN7 — CID 118388692

About 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388692) has the molecular formula C30H29ClFN7 and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388692
• Molecular Formula: C30H29ClFN7
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c(-c4cc(F)ccc4Cl)cc23)nc2cncc(C3CC3)c12
• InChI: InChI=1S/C30H29ClFN7/c1-30(2)15-33-9-8-25(30)38-29-26-21(16-3-4-16)13-34-14-24(26)37-28(39-29)18-7-10-35-27-19(18)12-23(36-27)20-11-17(32)5-6-22(20)31/h5-7,10-14,16,25,33H,3-4,8-9,15H2,1-2H3,(H,35,36)(H,37,38,39)/t25-/m0/s1
• InChIKey: ICVILYUJYBWKTO-VWLOTQADSA-N
• XLogP: 6.70
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388692) is 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c(-c4cc(F)ccc4Cl)cc23)nc2cncc(C3CC3)c12.

What is the InChIKey of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ICVILYUJYBWKTO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29ClFN7/c1-30(2)15-33-9-8-25(30)38-29-26-21(16-3-4-16)13-34-14-24(26)37-28(39-29)18-7-10-35-27-19(18)12-23(36-27)20-11-17(32)5-6-22(20)31/h5-7,10-14,16,25,33H,3-4,8-9,15H2,1-2H3,(H,35,36)(H,37,38,39)/t25-/m0/s1.

What are the key properties of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 542.06 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).