methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C35H30ClF2N7O3S — CID 155571140

IUPACmethyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN(CC(F)F)CC5)c(C#N)c4c3=O)ccnc12
InChIInChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-33(43(2)23-9-13-44(14-10-23)18-29(37)38)26(16-39)30(28)34(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-31-27(35(47)48-3)19-49-32(24)31/h6-8,11,15,17,19,23,29H,9-10,12-14,18H2,1-3H3
InChIKeyBLOSOJWNEYAKQO-UHFFFAOYSA-N
MW702.19 g/mol
LogP5.91
Rot. Bonds7

About methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155571140) has the molecular formula C35H30ClF2N7O3S and a molecular weight of 702.19 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
PubChem CID155571140
Molecular FormulaC35H30ClF2N7O3S
Molecular Weight702.19 g/mol
Exact Mass701.18
IUPAC Namemethyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN(CC(F)F)CC5)c(C#N)c4c3=O)ccnc12
InChIInChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-33(43(2)23-9-13-44(14-10-23)18-29(37)38)26(16-39)30(28)34(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-31-27(35(47)48-3)19-49-32(24)31/h6-8,11,15,17,19,23,29H,9-10,12-14,18H2,1-3H3
InChIKeyBLOSOJWNEYAKQO-UHFFFAOYSA-N
XLogP5.91
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.19
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 155571140) is methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN(CC(F)F)CC5)c(C#N)c4c3=O)ccnc12.
What is the InChIKey of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is BLOSOJWNEYAKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-33(43(2)23-9-13-44(14-10-23)18-29(37)38)26(16-39)30(28)34(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-31-27(35(47)48-3)19-49-32(24)31/h6-8,11,15,17,19,23,29H,9-10,12-14,18H2,1-3H3.
What are the key properties of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 702.19 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155571140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).