6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine

C20H22ClFN6 — CID 146212499

IUPAC6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1cnc(CCCCNc2ncnc3ccc(Cl)nc23)c(C2CCCN2)c1
InChIInChI=1S/C20H22ClFN6/c21-18-7-6-17-19(28-18)20(27-12-26-17)24-8-2-1-4-16-14(10-13(22)11-25-16)15-5-3-9-23-15/h6-7,10-12,15,23H,1-5,8-9H2,(H,24,26,27)
InChIKeyAHYSEDMPIJONDQ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.07
Rot. Bonds7

About 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine

6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 146212499) has the molecular formula C20H22ClFN6 and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID146212499
Molecular FormulaC20H22ClFN6
Molecular Weight400.89 g/mol
Exact Mass400.16
IUPAC Name6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1cnc(CCCCNc2ncnc3ccc(Cl)nc23)c(C2CCCN2)c1
InChIInChI=1S/C20H22ClFN6/c21-18-7-6-17-19(28-18)20(27-12-26-17)24-8-2-1-4-16-14(10-13(22)11-25-16)15-5-3-9-23-15/h6-7,10-12,15,23H,1-5,8-9H2,(H,24,26,27)
InChIKeyAHYSEDMPIJONDQ-UHFFFAOYSA-N
XLogP4.07
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine (CID 146212499) is 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine is Fc1cnc(CCCCNc2ncnc3ccc(Cl)nc23)c(C2CCCN2)c1.
What is the InChIKey of 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is AHYSEDMPIJONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6/c21-18-7-6-17-19(28-18)20(27-12-26-17)24-8-2-1-4-16-14(10-13(22)11-25-16)15-5-3-9-23-15/h6-7,10-12,15,23H,1-5,8-9H2,(H,24,26,27).
What are the key properties of 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine?
6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 400.89 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(5-fluoro-3-pyrrolidin-2-yl-2-pyridinyl)butyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 146212499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).