(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

C24H31ClN6O — CID 165013010

IUPAC(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
SMILESC=C1CCc2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C24H31ClN6O/c1-16(2)26-14-21(18-5-7-19(25)8-6-18)24(32)31-12-10-30(11-13-31)23-20-9-4-17(3)29-22(20)27-15-28-23/h5-8,15-16,21,26H,3-4,9-14H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyVTLLZGWSUYFRCP-OAQYLSRUSA-N
MW455.01 g/mol
LogP3.43
Rot. Bonds6

About (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

(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 (PubChem CID 165013010) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165013010
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC Name(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
SMILESC=C1CCc2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C24H31ClN6O/c1-16(2)26-14-21(18-5-7-19(25)8-6-18)24(32)31-12-10-30(11-13-31)23-20-9-4-17(3)29-22(20)27-15-28-23/h5-8,15-16,21,26H,3-4,9-14H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyVTLLZGWSUYFRCP-OAQYLSRUSA-N
XLogP3.43
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCc2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.
What is the InChIKey of (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?
The InChIKey is VTLLZGWSUYFRCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-16(2)26-14-21(18-5-7-19(25)8-6-18)24(32)31-12-10-30(11-13-31)23-20-9-4-17(3)29-22(20)27-15-28-23/h5-8,15-16,21,26H,3-4,9-14H2,1-2H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.01 g/mol, XLogP of 3.43, 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-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 165013010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).