N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine

C19H16ClF3N6O — CID 166539183

IUPACN-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1cc(OC(F)F)c(Cl)cc1Nc1ncnc2ccc(N3C[C@@H]4C[C@H]3CN4)nc12
InChIInChI=1S/C19H16ClF3N6O/c20-11-4-14(12(21)5-15(11)30-19(22)23)27-18-17-13(25-8-26-18)1-2-16(28-17)29-7-9-3-10(29)6-24-9/h1-2,4-5,8-10,19,24H,3,6-7H2,(H,25,26,27)/t9-,10-/m0/s1
InChIKeyQQHWQVTWAZPFNL-UWVGGRQHSA-N
MW436.83 g/mol
LogP3.71
Rot. Bonds5

About N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine

N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166539183) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID166539183
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC NameN-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1cc(OC(F)F)c(Cl)cc1Nc1ncnc2ccc(N3C[C@@H]4C[C@H]3CN4)nc12
InChIInChI=1S/C19H16ClF3N6O/c20-11-4-14(12(21)5-15(11)30-19(22)23)27-18-17-13(25-8-26-18)1-2-16(28-17)29-7-9-3-10(29)6-24-9/h1-2,4-5,8-10,19,24H,3,6-7H2,(H,25,26,27)/t9-,10-/m0/s1
InChIKeyQQHWQVTWAZPFNL-UWVGGRQHSA-N
XLogP3.71
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539008
4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol
CID 166539024
1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile
CID 166539115
6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539050
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 175832595
6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538776
1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832563
1-[(1S)-5-[4-[4-(difluoromethoxy)-2,3-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832553
N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166538626
1-[(1R,4R)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166538582
(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
CID 166539763
tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538868

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine (CID 166539183) is N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine is Fc1cc(OC(F)F)c(Cl)cc1Nc1ncnc2ccc(N3C[C@@H]4C[C@H]3CN4)nc12.
What is the InChIKey of N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is QQHWQVTWAZPFNL-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c20-11-4-14(12(21)5-15(11)30-19(22)23)27-18-17-13(25-8-26-18)1-2-16(28-17)29-7-9-3-10(29)6-24-9/h1-2,4-5,8-10,19,24H,3,6-7H2,(H,25,26,27)/t9-,10-/m0/s1.
What are the key properties of N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine?
N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 436.83 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166539183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).