8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C31H40N8O3S — CID 156511227

IUPAC8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)CCSC)CC5)cc4)nc32)[C@@H](C)C1
InChIInChI=1S/C31H40N8O3S/c1-4-27(40)38-17-12-35(23(2)22-38)18-19-39-29(42)10-5-24-21-32-31(34-30(24)39)33-25-6-8-26(9-7-25)36-13-15-37(16-14-36)28(41)11-20-43-3/h4-10,21,23H,1,11-20,22H2,2-3H3,(H,32,33,34)/t23-/m0/s1
InChIKeyCWGMMZIDIYQLOS-QHCPKHFHSA-N
MW604.78 g/mol
LogP2.66
Rot. Bonds10

About 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511227) has the molecular formula C31H40N8O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156511227
Molecular FormulaC31H40N8O3S
Molecular Weight604.78 g/mol
Exact Mass604.29
IUPAC Name8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)CCSC)CC5)cc4)nc32)[C@@H](C)C1
InChIInChI=1S/C31H40N8O3S/c1-4-27(40)38-17-12-35(23(2)22-38)18-19-39-29(42)10-5-24-21-32-31(34-30(24)39)33-25-6-8-26(9-7-25)36-13-15-37(16-14-36)28(41)11-20-43-3/h4-10,21,23H,1,11-20,22H2,2-3H3,(H,32,33,34)/t23-/m0/s1
InChIKeyCWGMMZIDIYQLOS-QHCPKHFHSA-N
XLogP2.66
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 156511227) is 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)CCSC)CC5)cc4)nc32)[C@@H](C)C1.
What is the InChIKey of 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CWGMMZIDIYQLOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40N8O3S/c1-4-27(40)38-17-12-35(23(2)22-38)18-19-39-29(42)10-5-24-21-32-31(34-30(24)39)33-25-6-8-26(9-7-25)36-13-15-37(16-14-36)28(41)11-20-43-3/h4-10,21,23H,1,11-20,22H2,2-3H3,(H,32,33,34)/t23-/m0/s1.
What are the key properties of 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 604.78 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).