4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

C27H28FN7 — CID 90099129

IUPAC4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCC1(C)CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H28FN7/c1-27(2)16-35(12-11-31-27)26-24-21(17-3-4-17)14-29-15-22(24)33-25(34-26)18-9-10-30-23(13-18)32-20-7-5-19(28)6-8-20/h5-10,13-15,17,31H,3-4,11-12,16H2,1-2H3,(H,30,32)
InChIKeyFEEKQDYHSDAPGP-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.04
Rot. Bonds5

About 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (PubChem CID 90099129) has the molecular formula C27H28FN7 and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
PubChem CID90099129
Molecular FormulaC27H28FN7
Molecular Weight469.57 g/mol
Exact Mass469.24
IUPAC Name4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCC1(C)CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H28FN7/c1-27(2)16-35(12-11-31-27)26-24-21(17-3-4-17)14-29-15-22(24)33-25(34-26)18-9-10-30-23(13-18)32-20-7-5-19(28)6-8-20/h5-10,13-15,17,31H,3-4,11-12,16H2,1-2H3,(H,30,32)
InChIKeyFEEKQDYHSDAPGP-UHFFFAOYSA-N
XLogP5.04
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (CID 90099129) is 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is CC1(C)CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CCN1.
What is the InChIKey of 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The InChIKey is FEEKQDYHSDAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7/c1-27(2)16-35(12-11-31-27)26-24-21(17-3-4-17)14-29-15-22(24)33-25(34-26)18-9-10-30-23(13-18)32-20-7-5-19(28)6-8-20/h5-10,13-15,17,31H,3-4,11-12,16H2,1-2H3,(H,30,32).
What are the key properties of 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine has a molecular weight of 469.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90099129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).