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

C23H24ClFN6O — CID 175832595

IUPACN-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3ccc(N4C[C@@H]5CCC4CN5)nc23)ccc(OCC2CC2)c1Cl
InChIInChI=1S/C23H24ClFN6O/c24-20-18(32-11-13-1-2-13)7-5-16(21(20)25)29-23-22-17(27-12-28-23)6-8-19(30-22)31-10-14-3-4-15(31)9-26-14/h5-8,12-15,26H,1-4,9-11H2,(H,27,28,29)/t14-,15?/m0/s1
InChIKeyXOZMEZFGYBGSLS-MLCCFXAWSA-N
MW454.94 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 175832595) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID175832595
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC NameN-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3ccc(N4C[C@@H]5CCC4CN5)nc23)ccc(OCC2CC2)c1Cl
InChIInChI=1S/C23H24ClFN6O/c24-20-18(32-11-13-1-2-13)7-5-16(21(20)25)29-23-22-17(27-12-28-23)6-8-19(30-22)31-10-14-3-4-15(31)9-26-14/h5-8,12-15,26H,1-4,9-11H2,(H,27,28,29)/t14-,15?/m0/s1
InChIKeyXOZMEZFGYBGSLS-MLCCFXAWSA-N
XLogP4.29
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 166539416
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-(difluoromethoxy)phenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539008
6-chloro-N-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540318
6-chloro-N-[3-chloro-2-fluoro-4-(oxolan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539594
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
1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166539466
1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532206
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(Nc2ncnc3ccc(N4C[C@@H]5CCC4CN5)nc23)ccc(OCC2CC2)c1Cl.
What is the InChIKey of 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?
The InChIKey is XOZMEZFGYBGSLS-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c24-20-18(32-11-13-1-2-13)7-5-16(21(20)25)29-23-22-17(27-12-28-23)6-8-19(30-22)31-10-14-3-4-15(31)9-26-14/h5-8,12-15,26H,1-4,9-11H2,(H,27,28,29)/t14-,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.94 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175832595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).