(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C26H31ClN6O2 — CID 155038629

IUPAC(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC3CC3)c3ccc(Cl)cc3)c21
InChIInChI=1S/C26H31ClN6O2/c1-15-10-22(34)31-24-23(15)25(30-14-29-24)32-12-19-8-9-20(13-32)33(19)26(35)21(11-28-18-6-7-18)16-2-4-17(27)5-3-16/h2-5,14-15,18-21,28H,6-13H2,1H3,(H,29,30,31,34)/t15-,19?,20?,21-/m1/s1
InChIKeyLODHZRAIBZILBA-SDDUFFJTSA-N
MW495.03 g/mol
LogP3.29
Rot. Bonds6

About (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155038629) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID155038629
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC3CC3)c3ccc(Cl)cc3)c21
InChIInChI=1S/C26H31ClN6O2/c1-15-10-22(34)31-24-23(15)25(30-14-29-24)32-12-19-8-9-20(13-32)33(19)26(35)21(11-28-18-6-7-18)16-2-4-17(27)5-3-16/h2-5,14-15,18-21,28H,6-13H2,1H3,(H,29,30,31,34)/t15-,19?,20?,21-/m1/s1
InChIKeyLODHZRAIBZILBA-SDDUFFJTSA-N
XLogP3.29
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-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-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 155038629) is (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CC(=O)Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC3CC3)c3ccc(Cl)cc3)c21.
What is the InChIKey of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LODHZRAIBZILBA-SDDUFFJTSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-15-10-22(34)31-24-23(15)25(30-14-29-24)32-12-19-8-9-20(13-32)33(19)26(35)21(11-28-18-6-7-18)16-2-4-17(27)5-3-16/h2-5,14-15,18-21,28H,6-13H2,1H3,(H,29,30,31,34)/t15-,19?,20?,21-/m1/s1.
What are the key properties of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 495.03 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155038629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).