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

C30H31FN8 — CID 118224981

IUPAC5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1(C)CNCCC1CNc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C30H31FN8/c1-30(2)16-32-10-7-18(30)13-36-29-25-21(17-5-6-17)14-33-15-24(25)38-28(39-29)19-8-11-35-27-20(19)12-23(37-27)26-22(31)4-3-9-34-26/h3-4,8-9,11-12,14-15,17-18,32H,5-7,10,13,16H2,1-2H3,(H,35,37)(H,36,38,39)
InChIKeyAGVGWAVFOWFPLK-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.69
Rot. Bonds6

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

5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118224981) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-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-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118224981
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC Name5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1(C)CNCCC1CNc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C30H31FN8/c1-30(2)16-32-10-7-18(30)13-36-29-25-21(17-5-6-17)14-33-15-24(25)38-28(39-29)19-8-11-35-27-20(19)12-23(37-27)26-22(31)4-3-9-34-26/h3-4,8-9,11-12,14-15,17-18,32H,5-7,10,13,16H2,1-2H3,(H,35,37)(H,36,38,39)
InChIKeyAGVGWAVFOWFPLK-UHFFFAOYSA-N
XLogP5.69
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-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-[(3,3-dimethylpiperidin-4-yl)methyl]-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-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118224981) is 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-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-[(3,3-dimethylpiperidin-4-yl)methyl]-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-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCCC1CNc1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12.
What is the InChIKey of 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is AGVGWAVFOWFPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8/c1-30(2)16-32-10-7-18(30)13-36-29-25-21(17-5-6-17)14-33-15-24(25)38-28(39-29)19-8-11-35-27-20(19)12-23(37-27)26-22(31)4-3-9-34-26/h3-4,8-9,11-12,14-15,17-18,32H,5-7,10,13,16H2,1-2H3,(H,35,37)(H,36,38,39).
What are the key properties of 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-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 522.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]-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 118224981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).