2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride

C56H67ClN14O6 — CID 159087008

IUPAC2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)C[C@H]5C)cc4)nc32)C1.CC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)[C@H](C)C1
InChIInChI=1S/C28H33N7O3.C25H31N7O2.C3H3ClO/c1-4-25(37)33-17-21(18-33)11-12-35-26(38)10-5-22-15-29-28(31-27(22)35)30-23-6-8-24(9-7-23)34-14-13-32(20(3)36)16-19(34)2;1-17-16-30(18(2)33)11-12-31(17)22-6-4-21(5-7-22)28-25-27-15-20-3-8-23(34)32(24(20)29-25)10-9-19-13-26-14-19;1-2-3(4)5/h4-10,15,19,21H,1,11-14,16-18H2,2-3H3,(H,29,30,31);3-8,15,17,19,26H,9-14,16H2,1-2H3,(H,27,28,29);2H,1H2/t19-;17-;/m11./s1
InChIKeyKBOHUHDBZDAXFF-YDWYHRNYSA-N
MW1067.70 g/mol
LogP5.77
Rot. Bonds14

About 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride

2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride (PubChem CID 159087008) has the molecular formula C56H67ClN14O6 and a molecular weight of 1067.70 g/mol. Its IUPAC name is 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride
PubChem CID159087008
Molecular FormulaC56H67ClN14O6
Molecular Weight1067.70 g/mol
Exact Mass1066.51
IUPAC Name2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)C[C@H]5C)cc4)nc32)C1.CC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)[C@H](C)C1
InChIInChI=1S/C28H33N7O3.C25H31N7O2.C3H3ClO/c1-4-25(37)33-17-21(18-33)11-12-35-26(38)10-5-22-15-29-28(31-27(22)35)30-23-6-8-24(9-7-23)34-14-13-32(20(3)36)16-19(34)2;1-17-16-30(18(2)33)11-12-31(17)22-6-4-21(5-7-22)28-25-27-15-20-3-8-23(34)32(24(20)29-25)10-9-19-13-26-14-19;1-2-3(4)5/h4-10,15,19,21H,1,11-14,16-18H2,2-3H3,(H,29,30,31);3-8,15,17,19,26H,9-14,16H2,1-2H3,(H,27,28,29);2H,1H2/t19-;17-;/m11./s1
InChIKeyKBOHUHDBZDAXFF-YDWYHRNYSA-N
XLogP5.77
TPSA216.13 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.70
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride?
The IUPAC name of 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride (CID 159087008) is 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride.
What is the SMILES notation for 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride?
The canonical SMILES for 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)C[C@H]5C)cc4)nc32)C1.CC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CNC5)c4n3)cc2)[C@H](C)C1.
What is the InChIKey of 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride?
The InChIKey is KBOHUHDBZDAXFF-YDWYHRNYSA-N. The full InChI is InChI=1S/C28H33N7O3.C25H31N7O2.C3H3ClO/c1-4-25(37)33-17-21(18-33)11-12-35-26(38)10-5-22-15-29-28(31-27(22)35)30-23-6-8-24(9-7-23)34-14-13-32(20(3)36)16-19(34)2;1-17-16-30(18(2)33)11-12-31(17)22-6-4-21(5-7-22)28-25-27-15-20-3-8-23(34)32(24(20)29-25)10-9-19-13-26-14-19;1-2-3(4)5/h4-10,15,19,21H,1,11-14,16-18H2,2-3H3,(H,29,30,31);3-8,15,17,19,26H,9-14,16H2,1-2H3,(H,27,28,29);2H,1H2/t19-;17-;/m11./s1.
What are the key properties of 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride?
2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride has a molecular weight of 1067.70 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;prop-2-enoyl chloride is sourced from PubChem (CID 159087008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).