6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide

C52H60Cl4I2N12O8 — CID 161082650

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(C(=O)/C=C/I)CC3)c2n1.I
InChIInChI=1S/C26H29Cl2IN6O4.C26H30Cl2N6O4.HI/c1-30-26-31-15-16-13-17(21-22(27)18(38-2)14-19(39-3)23(21)28)25(37)35(24(16)32-26)8-4-7-33-9-11-34(12-10-33)20(36)5-6-29;1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28;/h5-6,13-15H,4,7-12H2,1-3H3,(H,30,31,32);5,13-15H,1,6-12H2,2-4H3,(H,29,30,31);1H/b6-5+;;
InChIKeyRHRNFKCBHJVQBC-TXOOBNKBSA-N
MW1376.75 g/mol
LogP8.47
Rot. Bonds18

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide (PubChem CID 161082650) has the molecular formula C52H60Cl4I2N12O8 and a molecular weight of 1376.75 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide
PubChem CID161082650
Molecular FormulaC52H60Cl4I2N12O8
Molecular Weight1376.75 g/mol
Exact Mass1374.15
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(C(=O)/C=C/I)CC3)c2n1.I
InChIInChI=1S/C26H29Cl2IN6O4.C26H30Cl2N6O4.HI/c1-30-26-31-15-16-13-17(21-22(27)18(38-2)14-19(39-3)23(21)28)25(37)35(24(16)32-26)8-4-7-33-9-11-34(12-10-33)20(36)5-6-29;1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28;/h5-6,13-15H,4,7-12H2,1-3H3,(H,30,31,32);5,13-15H,1,6-12H2,2-4H3,(H,29,30,31);1H/b6-5+;;
InChIKeyRHRNFKCBHJVQBC-TXOOBNKBSA-N
XLogP8.47
TPSA203.64 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.75
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide with MolForge

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-ynoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 126595654
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 123928412
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295681
2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 158361267
1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
CID 155108503
2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295650
6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295891
4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde
CID 135227263
6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118298971
6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295972
6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 118295801
8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 144899558

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide (CID 161082650) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(C(=O)/C=C/I)CC3)c2n1.I.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide?
The InChIKey is RHRNFKCBHJVQBC-TXOOBNKBSA-N. The full InChI is InChI=1S/C26H29Cl2IN6O4.C26H30Cl2N6O4.HI/c1-30-26-31-15-16-13-17(21-22(27)18(38-2)14-19(39-3)23(21)28)25(37)35(24(16)32-26)8-4-7-33-9-11-34(12-10-33)20(36)5-6-29;1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28;/h5-6,13-15H,4,7-12H2,1-3H3,(H,30,31,32);5,13-15H,1,6-12H2,2-4H3,(H,29,30,31);1H/b6-5+;;.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide has a molecular weight of 1376.75 g/mol, XLogP of 8.47, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-[(E)-3-iodoprop-2-enoyl]piperazin-1-yl]propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;hydroiodide is sourced from PubChem (CID 161082650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).