2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile

C33H42Cl2N6O5 — CID 134576544

IUPAC2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile
SMILESCNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CCN(C(=O)C(C)(C#N)CCCC(C)(C)C)C3)c2n1
InChIInChI=1S/C33H42Cl2N6O5/c1-32(2,3)10-8-11-33(4,19-36)30(43)40-12-9-21(18-40)46-14-13-41-28-20(17-38-31(37-5)39-28)15-22(29(41)42)25-26(34)23(44-6)16-24(45-7)27(25)35/h15-17,21H,8-14,18H2,1-7H3,(H,37,38,39)
InChIKeyHHLBLEGHBOZCID-UHFFFAOYSA-N
MW673.64 g/mol
LogP6.19
Rot. Bonds12

About 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile

2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile (PubChem CID 134576544) has the molecular formula C33H42Cl2N6O5 and a molecular weight of 673.64 g/mol. Its IUPAC name is 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile.

Molecular Properties

Compound Name2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile
PubChem CID134576544
Molecular FormulaC33H42Cl2N6O5
Molecular Weight673.64 g/mol
Exact Mass672.26
IUPAC Name2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile
SMILESCNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CCN(C(=O)C(C)(C#N)CCCC(C)(C)C)C3)c2n1
InChIInChI=1S/C33H42Cl2N6O5/c1-32(2,3)10-8-11-33(4,19-36)30(43)40-12-9-21(18-40)46-14-13-41-28-20(17-38-31(37-5)39-28)15-22(29(41)42)25-26(34)23(44-6)16-24(45-7)27(25)35/h15-17,21H,8-14,18H2,1-7H3,(H,37,38,39)
InChIKeyHHLBLEGHBOZCID-UHFFFAOYSA-N
XLogP6.19
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one
CID 144899592
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295792
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-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295827
2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide
CID 153313364
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
tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
CID 118295889
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
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
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 118299125
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-(2,6-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile?
The IUPAC name of 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile (CID 134576544) is 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile.
What is the SMILES notation for 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile?
The canonical SMILES for 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile is CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CCN(C(=O)C(C)(C#N)CCCC(C)(C)C)C3)c2n1.
What is the InChIKey of 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile?
The InChIKey is HHLBLEGHBOZCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N6O5/c1-32(2,3)10-8-11-33(4,19-36)30(43)40-12-9-21(18-40)46-14-13-41-28-20(17-38-31(37-5)39-28)15-22(29(41)42)25-26(34)23(44-6)16-24(45-7)27(25)35/h15-17,21H,8-14,18H2,1-7H3,(H,37,38,39).
What are the key properties of 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile?
2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile has a molecular weight of 673.64 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]pyrrolidine-1-carbonyl]-2,6,6-trimethylheptanenitrile is sourced from PubChem (CID 134576544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).