8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C26H30N6O2S — CID 156511190

IUPAC8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(CN5CCSCC5)cc4)nc32)C1
InChIInChI=1S/C26H30N6O2S/c1-2-23(33)31-17-20(18-31)9-10-32-24(34)8-5-21-15-27-26(29-25(21)32)28-22-6-3-19(4-7-22)16-30-11-13-35-14-12-30/h2-8,15,20H,1,9-14,16-18H2,(H,27,28,29)
InChIKeyIRZJPDUVJXWRJU-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.12
Rot. Bonds8

About 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511190) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156511190
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(CN5CCSCC5)cc4)nc32)C1
InChIInChI=1S/C26H30N6O2S/c1-2-23(33)31-17-20(18-31)9-10-32-24(34)8-5-21-15-27-26(29-25(21)32)28-22-6-3-19(4-7-22)16-30-11-13-35-14-12-30/h2-8,15,20H,1,9-14,16-18H2,(H,27,28,29)
InChIKeyIRZJPDUVJXWRJU-UHFFFAOYSA-N
XLogP3.12
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 156511190) is 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(CN5CCSCC5)cc4)nc32)C1.
What is the InChIKey of 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IRZJPDUVJXWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-2-23(33)31-17-20(18-31)9-10-32-24(34)8-5-21-15-27-26(29-25(21)32)28-22-6-3-19(4-7-22)16-30-11-13-35-14-12-30/h2-8,15,20H,1,9-14,16-18H2,(H,27,28,29).
What are the key properties of 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 490.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).