(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C25H29ClN6O2 — CID 154663193

IUPAC(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIInChI=1S/C25H29ClN6O2/c1-14-10-21(33)30-23-22(14)24(29-13-28-23)31-8-9-32(20-11-19(20)31)25(34)18(12-27-17-6-7-17)15-2-4-16(26)5-3-15/h2-5,13-14,17-20,27H,6-12H2,1H3,(H,28,29,30,33)/t14-,18-,19+,20-/m1/s1
InChIKeyDOJSODPNZWPNBR-PPRPKMEESA-N
MW481.00 g/mol
LogP2.90
Rot. Bonds6

About (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 154663193) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID154663193
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIInChI=1S/C25H29ClN6O2/c1-14-10-21(33)30-23-22(14)24(29-13-28-23)31-8-9-32(20-11-19(20)31)25(34)18(12-27-17-6-7-17)15-2-4-16(26)5-3-15/h2-5,13-14,17-20,27H,6-12H2,1H3,(H,28,29,30,33)/t14-,18-,19+,20-/m1/s1
InChIKeyDOJSODPNZWPNBR-PPRPKMEESA-N
XLogP2.90
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 154663193) is (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21.
What is the InChIKey of (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DOJSODPNZWPNBR-PPRPKMEESA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-14-10-21(33)30-23-22(14)24(29-13-28-23)31-8-9-32(20-11-19(20)31)25(34)18(12-27-17-6-7-17)15-2-4-16(26)5-3-15/h2-5,13-14,17-20,27H,6-12H2,1H3,(H,28,29,30,33)/t14-,18-,19+,20-/m1/s1.
What are the key properties of (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 481.00 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 154663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).