(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H15ClF2N6O — CID 90441949

IUPAC(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H15ClF2N6O/c20-9-3-14-16(24-6-9)17(26-8-25-14)27-10-1-2-13(22)11(4-10)19(7-21)12-5-15(12)29-18(23)28-19/h1-4,6,8,12,15H,5,7H2,(H2,23,28)(H,25,26,27)/t12-,15+,19+/m0/s1
InChIKeyFZCGYUAKQBWNBW-IOHHAYIISA-N
MW416.82 g/mol
LogP3.46
Rot. Bonds4

About (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90441949) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90441949
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H15ClF2N6O/c20-9-3-14-16(24-6-9)17(26-8-25-14)27-10-1-2-13(22)11(4-10)19(7-21)12-5-15(12)29-18(23)28-19/h1-4,6,8,12,15H,5,7H2,(H2,23,28)(H,25,26,27)/t12-,15+,19+/m0/s1
InChIKeyFZCGYUAKQBWNBW-IOHHAYIISA-N
XLogP3.46
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90441949) is (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FZCGYUAKQBWNBW-IOHHAYIISA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c20-9-3-14-16(24-6-9)17(26-8-25-14)27-10-1-2-13(22)11(4-10)19(7-21)12-5-15(12)29-18(23)28-19/h1-4,6,8,12,15H,5,7H2,(H2,23,28)(H,25,26,27)/t12-,15+,19+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 416.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90441949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).