6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C30H37ClN6O6 — CID 154390780

IUPAC6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4COC4)nc3n(CCOC3CCN(C(=O)C=CCN(C)C)C3)c2=O)c1
InChIInChI=1S/C30H37ClN6O6/c1-35(2)8-5-6-26(38)36-9-7-21(16-36)43-11-10-37-28-19(15-32-30(34-28)33-20-17-42-18-20)12-24(29(37)39)23-13-22(40-3)14-25(41-4)27(23)31/h5-6,12-15,20-21H,7-11,16-18H2,1-4H3,(H,32,33,34)
InChIKeyRRIUDASOLRHENV-UHFFFAOYSA-N
MW613.12 g/mol
LogP2.68
Rot. Bonds12

About 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 154390780) has the molecular formula C30H37ClN6O6 and a molecular weight of 613.12 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID154390780
Molecular FormulaC30H37ClN6O6
Molecular Weight613.12 g/mol
Exact Mass612.25
IUPAC Name6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4COC4)nc3n(CCOC3CCN(C(=O)C=CCN(C)C)C3)c2=O)c1
InChIInChI=1S/C30H37ClN6O6/c1-35(2)8-5-6-26(38)36-9-7-21(16-36)43-11-10-37-28-19(15-32-30(34-28)33-20-17-42-18-20)12-24(29(37)39)23-13-22(40-3)14-25(41-4)27(23)31/h5-6,12-15,20-21H,7-11,16-18H2,1-4H3,(H,32,33,34)
InChIKeyRRIUDASOLRHENV-UHFFFAOYSA-N
XLogP2.68
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 154390780) is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4COC4)nc3n(CCOC3CCN(C(=O)C=CCN(C)C)C3)c2=O)c1.
What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RRIUDASOLRHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O6/c1-35(2)8-5-6-26(38)36-9-7-21(16-36)43-11-10-37-28-19(15-32-30(34-28)33-20-17-42-18-20)12-24(29(37)39)23-13-22(40-3)14-25(41-4)27(23)31/h5-6,12-15,20-21H,7-11,16-18H2,1-4H3,(H,32,33,34).
What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 613.12 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 154390780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).