4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine

C22H17ClF3N7 — CID 90098991

IUPAC4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine
SMILESFc1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1F
InChIInChI=1S/C22H17ClF3N7/c23-13-10-28-11-16-18(13)22(33-7-5-27-6-8-33)32-21(30-16)12-3-4-29-17(9-12)31-20-15(25)2-1-14(24)19(20)26/h1-4,9-11,27H,5-8H2,(H,29,31)
InChIKeyBYLKWXQSXXJPLY-UHFFFAOYSA-N
MW471.87 g/mol
LogP4.31
Rot. Bonds4

About 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine

4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine (PubChem CID 90098991) has the molecular formula C22H17ClF3N7 and a molecular weight of 471.87 g/mol. Its IUPAC name is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine
PubChem CID90098991
Molecular FormulaC22H17ClF3N7
Molecular Weight471.87 g/mol
Exact Mass471.12
IUPAC Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine
SMILESFc1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1F
InChIInChI=1S/C22H17ClF3N7/c23-13-10-28-11-16-18(13)22(33-7-5-27-6-8-33)32-21(30-16)12-3-4-29-17(9-12)31-20-15(25)2-1-14(24)19(20)26/h1-4,9-11,27H,5-8H2,(H,29,31)
InChIKeyBYLKWXQSXXJPLY-UHFFFAOYSA-N
XLogP4.31
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-(2,3,6-trifluorophenyl)pyridin-2-amine?
The IUPAC name of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine (CID 90098991) is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine is Fc1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1F.
What is the InChIKey of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine?
The InChIKey is BYLKWXQSXXJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N7/c23-13-10-28-11-16-18(13)22(33-7-5-27-6-8-33)32-21(30-16)12-3-4-29-17(9-12)31-20-15(25)2-1-14(24)19(20)26/h1-4,9-11,27H,5-8H2,(H,29,31).
What are the key properties of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine?
4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,3,6-trifluorophenyl)pyridin-2-amine has a molecular weight of 471.87 g/mol, XLogP of 4.31, 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-(2,3,6-trifluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90098991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).