8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C28H31N9O2S2 — CID 90213068

IUPAC8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2nc(-c3cncs3)cn2C)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C28H31N9O2S2/c1-35-16-22(24-15-30-17-41-24)33-26(35)21-12-19-13-31-28(34-25(19)37(27(21)38)10-9-36(2)40-3)32-20-6-4-18(5-7-20)23-14-29-8-11-39-23/h4-7,12-13,15-17,23,29H,8-11,14H2,1-3H3,(H,31,32,34)
InChIKeyFQJRZNPZFCVVLD-UHFFFAOYSA-N
MW589.75 g/mol
LogP3.93
Rot. Bonds9

About 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213068) has the molecular formula C28H31N9O2S2 and a molecular weight of 589.75 g/mol. Its IUPAC name is 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90213068
Molecular FormulaC28H31N9O2S2
Molecular Weight589.75 g/mol
Exact Mass589.20
IUPAC Name8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2nc(-c3cncs3)cn2C)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C28H31N9O2S2/c1-35-16-22(24-15-30-17-41-24)33-26(35)21-12-19-13-31-28(34-25(19)37(27(21)38)10-9-36(2)40-3)32-20-6-4-18(5-7-20)23-14-29-8-11-39-23/h4-7,12-13,15-17,23,29H,8-11,14H2,1-3H3,(H,31,32,34)
InChIKeyFQJRZNPZFCVVLD-UHFFFAOYSA-N
XLogP3.93
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 90213068) is 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2nc(-c3cncs3)cn2C)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.
What is the InChIKey of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FQJRZNPZFCVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2S2/c1-35-16-22(24-15-30-17-41-24)33-26(35)21-12-19-13-31-28(34-25(19)37(27(21)38)10-9-36(2)40-3)32-20-6-4-18(5-7-20)23-14-29-8-11-39-23/h4-7,12-13,15-17,23,29H,8-11,14H2,1-3H3,(H,31,32,34).
What are the key properties of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 589.75 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-6-[1-methyl-4-(1,3-thiazol-5-yl)imidazol-2-yl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).