4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol

C18H16F2N6O — CID 166539024

IUPAC4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol
SMILESOc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c(F)c1F
InChIInChI=1S/C18H16F2N6O/c19-15-11(1-3-13(27)16(15)20)24-18-17-12(22-8-23-18)2-4-14(25-17)26-7-9-5-10(26)6-21-9/h1-4,8-10,21,27H,5-7H2,(H,22,23,24)/t9-,10-/m0/s1
InChIKeyCVDHUVDFOHXPSP-UWVGGRQHSA-N
MW370.36 g/mol
LogP2.30
Rot. Bonds3

About 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol

4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol (PubChem CID 166539024) has the molecular formula C18H16F2N6O and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol
PubChem CID166539024
Molecular FormulaC18H16F2N6O
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol
SMILESOc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c(F)c1F
InChIInChI=1S/C18H16F2N6O/c19-15-11(1-3-13(27)16(15)20)24-18-17-12(22-8-23-18)2-4-14(25-17)26-7-9-5-10(26)6-21-9/h1-4,8-10,21,27H,5-7H2,(H,22,23,24)/t9-,10-/m0/s1
InChIKeyCVDHUVDFOHXPSP-UWVGGRQHSA-N
XLogP2.30
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol with MolForge

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Related Compounds

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-[(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
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-[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
4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenol
CID 166539277
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
tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538955
1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166539367
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
tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539609
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol?
The IUPAC name of 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) is 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol.
What is the SMILES notation for 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol?
The canonical SMILES for 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol is Oc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c(F)c1F.
What is the InChIKey of 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol?
The InChIKey is CVDHUVDFOHXPSP-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H16F2N6O/c19-15-11(1-3-13(27)16(15)20)24-18-17-12(22-8-23-18)2-4-14(25-17)26-7-9-5-10(26)6-21-9/h1-4,8-10,21,27H,5-7H2,(H,22,23,24)/t9-,10-/m0/s1.
What are the key properties of 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol?
4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol has a molecular weight of 370.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,3-difluorophenol is sourced from PubChem (CID 166539024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).