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

C20H19ClF2N6O — CID 166539008

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFC(F)Oc1ccc(Nc2ncnc3ccc(N4C[C@@H]5CC[C@H]4CN5)nc23)cc1Cl
InChIInChI=1S/C20H19ClF2N6O/c21-14-7-11(2-5-16(14)30-20(22)23)27-19-18-15(25-10-26-19)4-6-17(28-18)29-9-12-1-3-13(29)8-24-12/h2,4-7,10,12-13,20,24H,1,3,8-9H2,(H,25,26,27)/t12-,13-/m0/s1
InChIKeyDTOKSCCXHZOEPL-STQMWFEESA-N
MW432.86 g/mol
LogP3.96
Rot. Bonds5

About 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

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 (PubChem CID 166539008) has the molecular formula C20H19ClF2N6O and a molecular weight of 432.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID166539008
Molecular FormulaC20H19ClF2N6O
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFC(F)Oc1ccc(Nc2ncnc3ccc(N4C[C@@H]5CC[C@H]4CN5)nc23)cc1Cl
InChIInChI=1S/C20H19ClF2N6O/c21-14-7-11(2-5-16(14)30-20(22)23)27-19-18-15(25-10-26-19)4-6-17(28-18)29-9-12-1-3-13(29)8-24-12/h2,4-7,10,12-13,20,24H,1,3,8-9H2,(H,25,26,27)/t12-,13-/m0/s1
InChIKeyDTOKSCCXHZOEPL-STQMWFEESA-N
XLogP3.96
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166540084
6-chloro-N-[3-chloro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540295
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
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
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
(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
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)Oc1ccc(Nc2ncnc3ccc(N4C[C@@H]5CC[C@H]4CN5)nc23)cc1Cl.
What is the InChIKey of 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?
The InChIKey is DTOKSCCXHZOEPL-STQMWFEESA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c21-14-7-11(2-5-16(14)30-20(22)23)27-19-18-15(25-10-26-19)4-6-17(28-18)29-9-12-1-3-13(29)8-24-12/h2,4-7,10,12-13,20,24H,1,3,8-9H2,(H,25,26,27)/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166539008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).