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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide

C34H29ClF2N8O3S — CID 164516650

IUPAC7-[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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(CC(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NO)csc12
InChIInChI=1S/C34H29ClF2N8O3S/c1-19-41-27-16-40-32(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-39-30-26(33(46)42-48)18-49-31(23)30/h5-7,10,14,16,18,22,28,48H,8-9,11-13,17H2,1-2H3,(H,42,46)
InChIKeyATQYXUCJUNPHGN-UHFFFAOYSA-N
MW703.18 g/mol
LogP5.24
Rot. Bonds7

About 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide

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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516650) has the molecular formula C34H29ClF2N8O3S and a molecular weight of 703.18 g/mol. Its IUPAC name is 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide
PubChem CID164516650
Molecular FormulaC34H29ClF2N8O3S
Molecular Weight703.18 g/mol
Exact Mass702.17
IUPAC Name7-[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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(CC(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NO)csc12
InChIInChI=1S/C34H29ClF2N8O3S/c1-19-41-27-16-40-32(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-39-30-26(33(46)42-48)18-49-31(23)30/h5-7,10,14,16,18,22,28,48H,8-9,11-13,17H2,1-2H3,(H,42,46)
InChIKeyATQYXUCJUNPHGN-UHFFFAOYSA-N
XLogP5.24
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.18
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide (CID 164516650) is 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(CC(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NO)csc12.
What is the InChIKey of 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is ATQYXUCJUNPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N8O3S/c1-19-41-27-16-40-32(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-39-30-26(33(46)42-48)18-49-31(23)30/h5-7,10,14,16,18,22,28,48H,8-9,11-13,17H2,1-2H3,(H,42,46).
What are the key properties of 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide?
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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 703.18 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-hydroxythieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).