2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C26H30N6O2 — CID 156511050

IUPAC2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCCCC5)c4)nc32)C1
InChIInChI=1S/C26H30N6O2/c1-2-23(33)31-17-19(18-31)11-14-32-24(34)10-9-20-16-27-26(29-25(20)32)28-21-7-6-8-22(15-21)30-12-4-3-5-13-30/h2,6-10,15-16,19H,1,3-5,11-14,17-18H2,(H,27,28,29)
InChIKeyYFXLHWQBGPKUBW-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.56
Rot. Bonds7

About 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511050) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156511050
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCCCC5)c4)nc32)C1
InChIInChI=1S/C26H30N6O2/c1-2-23(33)31-17-19(18-31)11-14-32-24(34)10-9-20-16-27-26(29-25(20)32)28-21-7-6-8-22(15-21)30-12-4-3-5-13-30/h2,6-10,15-16,19H,1,3-5,11-14,17-18H2,(H,27,28,29)
InChIKeyYFXLHWQBGPKUBW-UHFFFAOYSA-N
XLogP3.56
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156511050) is 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCCCC5)c4)nc32)C1.
What is the InChIKey of 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YFXLHWQBGPKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-2-23(33)31-17-19(18-31)11-14-32-24(34)10-9-20-16-27-26(29-25(20)32)28-21-7-6-8-22(15-21)30-12-4-3-5-13-30/h2,6-10,15-16,19H,1,3-5,11-14,17-18H2,(H,27,28,29).
What are the key properties of 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 458.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).