6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine

C20H21FN6 — CID 166538776

IUPAC6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5)nc23)c1F
InChIInChI=1S/C20H21FN6/c1-12-3-2-4-15(18(12)21)25-20-19-16(23-11-24-20)7-8-17(26-19)27-10-13-5-6-14(27)9-22-13/h2-4,7-8,11,13-14,22H,5-6,9-10H2,1H3,(H,23,24,25)/t13-,14-/m1/s1
InChIKeyDTXILYDPINLDLM-ZIAGYGMSSA-N
MW364.43 g/mol
LogP3.16
Rot. Bonds3

About 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine

6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166538776) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine
PubChem CID166538776
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5)nc23)c1F
InChIInChI=1S/C20H21FN6/c1-12-3-2-4-15(18(12)21)25-20-19-16(23-11-24-20)7-8-17(26-19)27-10-13-5-6-14(27)9-22-13/h2-4,7-8,11,13-14,22H,5-6,9-10H2,1H3,(H,23,24,25)/t13-,14-/m1/s1
InChIKeyDTXILYDPINLDLM-ZIAGYGMSSA-N
XLogP3.16
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

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,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
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
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
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
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-[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
6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166028918
1-[3-[4-(3-ethyl-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 167244758
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-(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 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 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) is 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine is Cc1cccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5)nc23)c1F.
What is the InChIKey of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is DTXILYDPINLDLM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H21FN6/c1-12-3-2-4-15(18(12)21)25-20-19-16(23-11-24-20)7-8-17(26-19)27-10-13-5-6-14(27)9-22-13/h2-4,7-8,11,13-14,22H,5-6,9-10H2,1H3,(H,23,24,25)/t13-,14-/m1/s1.
What are the key properties of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine?
6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 364.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-(2-fluoro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).