8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine

C20H18ClF2N5O — CID 178009143

IUPAC8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CCC4(CCO4)CC3)nc12
InChIInChI=1S/C20H18ClF2N5O/c21-15-13(22)2-1-11(16(15)23)12-9-14(27-18-17(12)25-10-26-19(18)24)28-6-3-20(4-7-28)5-8-29-20/h1-2,9-10H,3-8H2,(H2,24,25,26)
InChIKeyKJQWURCKGMGHLT-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.96
Rot. Bonds2

About 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine

8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 178009143) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine
PubChem CID178009143
Molecular FormulaC20H18ClF2N5O
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CCC4(CCO4)CC3)nc12
InChIInChI=1S/C20H18ClF2N5O/c21-15-13(22)2-1-11(16(15)23)12-9-14(27-18-17(12)25-10-26-19(18)24)28-6-3-20(4-7-28)5-8-29-20/h1-2,9-10H,3-8H2,(H2,24,25,26)
InChIKeyKJQWURCKGMGHLT-UHFFFAOYSA-N
XLogP3.96
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine (CID 178009143) is 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine is Nc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CCC4(CCO4)CC3)nc12.
What is the InChIKey of 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is KJQWURCKGMGHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c21-15-13(22)2-1-11(16(15)23)12-9-14(27-18-17(12)25-10-26-19(18)24)28-6-3-20(4-7-28)5-8-29-20/h1-2,9-10H,3-8H2,(H2,24,25,26).
What are the key properties of 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine?
8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 417.85 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2,4-difluorophenyl)-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 178009143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).