5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C27H29FN8 — CID 118388095

IUPAC5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1CC(Nc2nc(-c3ccnc(Nc4ncccc4F)c3)nc3cncc(C4CC4)c23)CC(C)N1
InChIInChI=1S/C27H29FN8/c1-15-10-19(11-16(2)32-15)33-27-24-20(17-5-6-17)13-29-14-22(24)34-25(36-27)18-7-9-30-23(12-18)35-26-21(28)4-3-8-31-26/h3-4,7-9,12-17,19,32H,5-6,10-11H2,1-2H3,(H,30,31,35)(H,33,34,36)
InChIKeyDPQCEVAZOHHAHS-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.18
Rot. Bonds6

About 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388095) has the molecular formula C27H29FN8 and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388095
Molecular FormulaC27H29FN8
Molecular Weight484.58 g/mol
Exact Mass484.25
IUPAC Name5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC1CC(Nc2nc(-c3ccnc(Nc4ncccc4F)c3)nc3cncc(C4CC4)c23)CC(C)N1
InChIInChI=1S/C27H29FN8/c1-15-10-19(11-16(2)32-15)33-27-24-20(17-5-6-17)13-29-14-22(24)34-25(36-27)18-7-9-30-23(12-18)35-26-21(28)4-3-8-31-26/h3-4,7-9,12-17,19,32H,5-6,10-11H2,1-2H3,(H,30,31,35)(H,33,34,36)
InChIKeyDPQCEVAZOHHAHS-UHFFFAOYSA-N
XLogP5.18
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388095) is 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CC1CC(Nc2nc(-c3ccnc(Nc4ncccc4F)c3)nc3cncc(C4CC4)c23)CC(C)N1.
What is the InChIKey of 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is DPQCEVAZOHHAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8/c1-15-10-19(11-16(2)32-15)33-27-24-20(17-5-6-17)13-29-14-22(24)34-25(36-27)18-7-9-30-23(12-18)35-26-21(28)4-3-8-31-26/h3-4,7-9,12-17,19,32H,5-6,10-11H2,1-2H3,(H,30,31,35)(H,33,34,36).
What are the key properties of 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 484.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(2,6-dimethylpiperidin-4-yl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).