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

C36H31ClFN7O4S — CID 155571144

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cnc(N(C)C3CCN(CC4(F)COC4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C36H31ClFN7O4S/c1-21-42-29-16-41-33(43(2)24-8-12-44(13-9-24)18-36(38)19-49-20-36)27(15-39)30(29)34(46)45(21)11-3-4-22-5-6-23(37)14-26(22)25-7-10-40-31-28(35(47)48)17-50-32(25)31/h5-7,10,14,16-17,24H,8-9,11-13,18-20H2,1-2H3,(H,47,48)
InChIKeyBNAPSOPPFZMPOO-UHFFFAOYSA-N
MW712.21 g/mol
LogP5.29
Rot. Bonds7

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

7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571144) has the molecular formula C36H31ClFN7O4S and a molecular weight of 712.21 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID155571144
Molecular FormulaC36H31ClFN7O4S
Molecular Weight712.21 g/mol
Exact Mass711.18
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cnc(N(C)C3CCN(CC4(F)COC4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C36H31ClFN7O4S/c1-21-42-29-16-41-33(43(2)24-8-12-44(13-9-24)18-36(38)19-49-20-36)27(15-39)30(29)34(46)45(21)11-3-4-22-5-6-23(37)14-26(22)25-7-10-40-31-28(35(47)48)17-50-32(25)31/h5-7,10,14,16-17,24H,8-9,11-13,18-20H2,1-2H3,(H,47,48)
InChIKeyBNAPSOPPFZMPOO-UHFFFAOYSA-N
XLogP5.29
TPSA137.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.21
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571144) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N(C)C3CCN(CC4(F)COC4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.
What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is BNAPSOPPFZMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClFN7O4S/c1-21-42-29-16-41-33(43(2)24-8-12-44(13-9-24)18-36(38)19-49-20-36)27(15-39)30(29)34(46)45(21)11-3-4-22-5-6-23(37)14-26(22)25-7-10-40-31-28(35(47)48)17-50-32(25)31/h5-7,10,14,16-17,24H,8-9,11-13,18-20H2,1-2H3,(H,47,48).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[3-[5-cyano-6-[[1-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 712.21 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 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-[(3-fluorooxetan-3-yl)methyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155571144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).