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

C30H31FN8 — CID 118388258

IUPAC5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1cnc(F)c(-c2cc3c(-c4nc(N[C@H]5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1
InChIInChI=1S/C30H31FN8/c1-16-10-20(26(31)35-12-16)22-11-19-18(6-9-34-27(19)36-22)28-37-23-14-33-13-21(17-4-5-17)25(23)29(39-28)38-24-7-8-32-15-30(24,2)3/h6,9-14,17,24,32H,4-5,7-8,15H2,1-3H3,(H,34,36)(H,37,38,39)/t24-/m0/s1
InChIKeyNKJLQKAFUXOXCC-DEOSSOPVSA-N
MW522.63 g/mol
LogP5.76
Rot. Bonds5

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

5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388258) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388258
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC Name5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1cnc(F)c(-c2cc3c(-c4nc(N[C@H]5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1
InChIInChI=1S/C30H31FN8/c1-16-10-20(26(31)35-12-16)22-11-19-18(6-9-34-27(19)36-22)28-37-23-14-33-13-21(17-4-5-17)25(23)29(39-28)38-24-7-8-32-15-30(24,2)3/h6,9-14,17,24,32H,4-5,7-8,15H2,1-3H3,(H,34,36)(H,37,38,39)/t24-/m0/s1
InChIKeyNKJLQKAFUXOXCC-DEOSSOPVSA-N
XLogP5.76
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388258) is 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is Cc1cnc(F)c(-c2cc3c(-c4nc(N[C@H]5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1.
What is the InChIKey of 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is NKJLQKAFUXOXCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31FN8/c1-16-10-20(26(31)35-12-16)22-11-19-18(6-9-34-27(19)36-22)28-37-23-14-33-13-21(17-4-5-17)25(23)29(39-28)38-24-7-8-32-15-30(24,2)3/h6,9-14,17,24,32H,4-5,7-8,15H2,1-3H3,(H,34,36)(H,37,38,39)/t24-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 522.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).