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

C29H29FN8 — CID 118388259

IUPAC5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1(C)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H29FN8/c1-29(2)15-31-10-8-23(29)37-28-24-19(16-5-6-16)13-32-14-22(24)36-27(38-28)17-7-11-34-26-18(17)12-21(35-26)25-20(30)4-3-9-33-25/h3-4,7,9,11-14,16,23,31H,5-6,8,10,15H2,1-2H3,(H,34,35)(H,36,37,38)/t23-/m1/s1
InChIKeyXBENQVHZNFEASU-HSZRJFAPSA-N
MW508.61 g/mol
LogP5.45
Rot. Bonds5

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

5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388259) has the molecular formula C29H29FN8 and a molecular weight of 508.61 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388259
Molecular FormulaC29H29FN8
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1(C)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H29FN8/c1-29(2)15-31-10-8-23(29)37-28-24-19(16-5-6-16)13-32-14-22(24)36-27(38-28)17-7-11-34-26-18(17)12-21(35-26)25-20(30)4-3-9-33-25/h3-4,7,9,11-14,16,23,31H,5-6,8,10,15H2,1-2H3,(H,34,35)(H,36,37,38)/t23-/m1/s1
InChIKeyXBENQVHZNFEASU-HSZRJFAPSA-N
XLogP5.45
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388259) is 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-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-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12.
What is the InChIKey of 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XBENQVHZNFEASU-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29FN8/c1-29(2)15-31-10-8-23(29)37-28-24-19(16-5-6-16)13-32-14-22(24)36-27(38-28)17-7-11-34-26-18(17)12-21(35-26)25-20(30)4-3-9-33-25/h3-4,7,9,11-14,16,23,31H,5-6,8,10,15H2,1-2H3,(H,34,35)(H,36,37,38)/t23-/m1/s1.
What are the key properties of 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 508.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(4R)-3,3-dimethylpiperidin-4-yl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).