4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine

C22H18ClF2N7 — CID 90098873

IUPAC4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine
SMILESFc1ccc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c(F)c1
InChIInChI=1S/C22H18ClF2N7/c23-15-11-27-12-18-20(15)22(32-7-5-26-6-8-32)31-21(30-18)13-3-4-28-19(9-13)29-17-2-1-14(24)10-16(17)25/h1-4,9-12,26H,5-8H2,(H,28,29)
InChIKeyCCSICBIMNXUTAJ-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.17
Rot. Bonds4

About 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine

4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine (PubChem CID 90098873) has the molecular formula C22H18ClF2N7 and a molecular weight of 453.88 g/mol. Its IUPAC name is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine
PubChem CID90098873
Molecular FormulaC22H18ClF2N7
Molecular Weight453.88 g/mol
Exact Mass453.13
IUPAC Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine
SMILESFc1ccc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c(F)c1
InChIInChI=1S/C22H18ClF2N7/c23-15-11-27-12-18-20(15)22(32-7-5-26-6-8-32)31-21(30-18)13-3-4-28-19(9-13)29-17-2-1-14(24)10-16(17)25/h1-4,9-12,26H,5-8H2,(H,28,29)
InChIKeyCCSICBIMNXUTAJ-UHFFFAOYSA-N
XLogP4.17
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine?
The IUPAC name of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine (CID 90098873) is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine is Fc1ccc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c(F)c1.
What is the InChIKey of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine?
The InChIKey is CCSICBIMNXUTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N7/c23-15-11-27-12-18-20(15)22(32-7-5-26-6-8-32)31-21(30-18)13-3-4-28-19(9-13)29-17-2-1-14(24)10-16(17)25/h1-4,9-12,26H,5-8H2,(H,28,29).
What are the key properties of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine?
4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine has a molecular weight of 453.88 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90098873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).