(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one

C27H35ClN6O — CID 164958110

IUPAC(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1C[C@@H](C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C3(CC3)C2)N1
InChIInChI=1S/C27H35ClN6O/c1-17(2)29-14-22(20-5-7-21(28)8-6-20)26(35)34-12-11-33(15-27(34)9-10-27)25-23-18(3)13-19(4)32-24(23)30-16-31-25/h5-8,16-18,22,29H,4,9-15H2,1-3H3,(H,30,31,32)/t18-,22-/m1/s1
InChIKeyFLDCKCUDODMYRG-XMSQKQJNSA-N
MW495.07 g/mol
LogP4.53
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 164958110) has the molecular formula C27H35ClN6O and a molecular weight of 495.07 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID164958110
Molecular FormulaC27H35ClN6O
Molecular Weight495.07 g/mol
Exact Mass494.26
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1C[C@@H](C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C3(CC3)C2)N1
InChIInChI=1S/C27H35ClN6O/c1-17(2)29-14-22(20-5-7-21(28)8-6-20)26(35)34-12-11-33(15-27(34)9-10-27)25-23-18(3)13-19(4)32-24(23)30-16-31-25/h5-8,16-18,22,29H,4,9-15H2,1-3H3,(H,30,31,32)/t18-,22-/m1/s1
InChIKeyFLDCKCUDODMYRG-XMSQKQJNSA-N
XLogP4.53
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-4,7-diazaspiro[2.5]octan-7-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038440
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-(5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165102435
4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 175149481
(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-6-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038424
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 175357847
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
2-(4-chlorophenyl)-1-[4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 154558744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one (CID 164958110) is (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one is C=C1C[C@@H](C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C3(CC3)C2)N1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is FLDCKCUDODMYRG-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H35ClN6O/c1-17(2)29-14-22(20-5-7-21(28)8-6-20)26(35)34-12-11-33(15-27(34)9-10-27)25-23-18(3)13-19(4)32-24(23)30-16-31-25/h5-8,16-18,22,29H,4,9-15H2,1-3H3,(H,30,31,32)/t18-,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 495.07 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 164958110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).