4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C28H28ClFN6O2S — CID 162744898

IUPAC4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCN1C=C(F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C28H28ClFN6O2S/c1-34-14-22(30)26(37)36(27(34)38)13-19-12-23-25(39-19)20(2-6-33-23)21-11-18(29)10-17-3-9-35(24(17)21)16-28(15-31)4-7-32-8-5-28/h2-3,6,9-12,14,26-27,32,37-38H,4-5,7-8,13,16H2,1H3
InChIKeyGPVYACOEYUDSSO-UHFFFAOYSA-N
MW567.09 g/mol
LogP4.62
Rot. Bonds5

About 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744898) has the molecular formula C28H28ClFN6O2S and a molecular weight of 567.09 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID162744898
Molecular FormulaC28H28ClFN6O2S
Molecular Weight567.09 g/mol
Exact Mass566.17
IUPAC Name4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCN1C=C(F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C28H28ClFN6O2S/c1-34-14-22(30)26(37)36(27(34)38)13-19-12-23-25(39-19)20(2-6-33-23)21-11-18(29)10-17-3-9-35(24(17)21)16-28(15-31)4-7-32-8-5-28/h2-3,6,9-12,14,26-27,32,37-38H,4-5,7-8,13,16H2,1H3
InChIKeyGPVYACOEYUDSSO-UHFFFAOYSA-N
XLogP4.62
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744898) is 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CN1C=C(F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O.
What is the InChIKey of 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is GPVYACOEYUDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2S/c1-34-14-22(30)26(37)36(27(34)38)13-19-12-23-25(39-19)20(2-6-33-23)21-11-18(29)10-17-3-9-35(24(17)21)16-28(15-31)4-7-32-8-5-28/h2-3,6,9-12,14,26-27,32,37-38H,4-5,7-8,13,16H2,1H3.
What are the key properties of 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 567.09 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-7-[2-[(5-fluoro-2,4-dihydroxy-1-methyl-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).