N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine

C20H16ClF3N6 — CID 122580974

IUPACN-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine
SMILESNC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2C1
InChIInChI=1S/C20H16ClF3N6/c21-10-5-15-17(26-7-10)18(28-8-27-15)29-11-1-2-14(22)13(6-11)20(19(23)24)12-3-9(12)4-16(25)30-20/h1-2,5-9,12,19H,3-4H2,(H2,25,30)(H,27,28,29)/t9-,12-,20-/m0/s1
InChIKeyQMZXXBIJVZHNTO-TVLKGPQESA-N
MW432.84 g/mol
LogP4.42
Rot. Bonds4

About N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine

N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine (PubChem CID 122580974) has the molecular formula C20H16ClF3N6 and a molecular weight of 432.84 g/mol. Its IUPAC name is N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine
PubChem CID122580974
Molecular FormulaC20H16ClF3N6
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC NameN-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine
SMILESNC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2C1
InChIInChI=1S/C20H16ClF3N6/c21-10-5-15-17(26-7-10)18(28-8-27-15)29-11-1-2-14(22)13(6-11)20(19(23)24)12-3-9(12)4-16(25)30-20/h1-2,5-9,12,19H,3-4H2,(H2,25,30)(H,27,28,29)/t9-,12-,20-/m0/s1
InChIKeyQMZXXBIJVZHNTO-TVLKGPQESA-N
XLogP4.42
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435069
(4S,6R)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 126488058
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435135
(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401361
N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide
CID 122580958
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloro-3-propan-2-ylpyridine-2-carboxamide
CID 90414815
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 123561486
(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 126488594
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946137
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine (CID 122580974) is N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine is NC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2C1.
What is the InChIKey of N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is QMZXXBIJVZHNTO-TVLKGPQESA-N. The full InChI is InChI=1S/C20H16ClF3N6/c21-10-5-15-17(26-7-10)18(28-8-27-15)29-11-1-2-14(22)13(6-11)20(19(23)24)12-3-9(12)4-16(25)30-20/h1-2,5-9,12,19H,3-4H2,(H2,25,30)(H,27,28,29)/t9-,12-,20-/m0/s1.
What are the key properties of N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine?
N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 432.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2S,6S)-4-amino-2-(difluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]-7-chloropyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 122580974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).