2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

C34H39ClN6O4 — CID 123794806

IUPAC2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OCCCC)c3Cl)cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C34H39ClN6O4/c1-4-6-19-45-29-22-26(44-3)21-27(31(29)35)28-20-24-23-36-34(37-25-11-8-7-9-12-25)38-32(24)41(33(28)43)14-10-13-39-15-17-40(18-16-39)30(42)5-2/h5,7-9,11-12,20-23H,2,4,6,10,13-19H2,1,3H3,(H,36,37,38)
InChIKeyRGBRMEVRPXQRJC-UHFFFAOYSA-N
MW631.18 g/mol
LogP5.76
Rot. Bonds13

About 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123794806) has the molecular formula C34H39ClN6O4 and a molecular weight of 631.18 g/mol. Its IUPAC name is 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID123794806
Molecular FormulaC34H39ClN6O4
Molecular Weight631.18 g/mol
Exact Mass630.27
IUPAC Name2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OCCCC)c3Cl)cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C34H39ClN6O4/c1-4-6-19-45-29-22-26(44-3)21-27(31(29)35)28-20-24-23-36-34(37-25-11-8-7-9-12-25)38-32(24)41(33(28)43)14-10-13-39-15-17-40(18-16-39)30(42)5-2/h5,7-9,11-12,20-23H,2,4,6,10,13-19H2,1,3H3,(H,36,37,38)
InChIKeyRGBRMEVRPXQRJC-UHFFFAOYSA-N
XLogP5.76
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.18
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (CID 123794806) is 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OCCCC)c3Cl)cc3cnc(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RGBRMEVRPXQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O4/c1-4-6-19-45-29-22-26(44-3)21-27(31(29)35)28-20-24-23-36-34(37-25-11-8-7-9-12-25)38-32(24)41(33(28)43)14-10-13-39-15-17-40(18-16-39)30(42)5-2/h5,7-9,11-12,20-23H,2,4,6,10,13-19H2,1,3H3,(H,36,37,38).
What are the key properties of 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?
2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 631.18 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-(3-butoxy-2-chloro-5-methoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123794806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).