[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C26H33ClFN5O2 — CID 163200271

IUPAC[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H33ClFN5O2/c1-16-11-18-13-29-26(30-19-6-9-35-10-7-19)31-24(18)15-33(16)25(34)20-5-8-32(2)14-21(20)17-3-4-22(27)23(28)12-17/h3-4,12-13,16,19-21H,5-11,14-15H2,1-2H3,(H,29,30,31)/t16-,20+,21-/m1/s1
InChIKeyKMJFTFBBELZTFN-TYCQWZJGSA-N
MW502.03 g/mol
LogP3.87
Rot. Bonds4

About [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200271) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200271
Molecular FormulaC26H33ClFN5O2
Molecular Weight502.03 g/mol
Exact Mass501.23
IUPAC Name[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H33ClFN5O2/c1-16-11-18-13-29-26(30-19-6-9-35-10-7-19)31-24(18)15-33(16)25(34)20-5-8-32(2)14-21(20)17-3-4-22(27)23(28)12-17/h3-4,12-13,16,19-21H,5-11,14-15H2,1-2H3,(H,29,30,31)/t16-,20+,21-/m1/s1
InChIKeyKMJFTFBBELZTFN-TYCQWZJGSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide
CID 60198532
(S)-N-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-2-(tetrahydro-2H-pyran-4-ylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 86298673
1-[(4-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795322
1-[(4-Chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89807745
N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645247
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645256
(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762118
1-(4-chloro-3-fluorophenethyl)-4-(2-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 86696703
N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645263
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645268
(5R)-4-[1-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperidin-4-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663183
(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038020

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200271) is [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is KMJFTFBBELZTFN-TYCQWZJGSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-16-11-18-13-29-26(30-19-6-9-35-10-7-19)31-24(18)15-33(16)25(34)20-5-8-32(2)14-21(20)17-3-4-22(27)23(28)12-17/h3-4,12-13,16,19-21H,5-11,14-15H2,1-2H3,(H,29,30,31)/t16-,20+,21-/m1/s1.
What are the key properties of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 502.03 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).