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

C29H30ClFN6O2S — CID 162744900

IUPAC4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCCN1C=C(F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C29H30ClFN6O2S/c1-2-35-15-23(31)27(38)37(28(35)39)14-20-13-24-26(40-20)21(3-7-34-24)22-12-19(30)11-18-4-10-36(25(18)22)17-29(16-32)5-8-33-9-6-29/h3-4,7,10-13,15,27-28,33,38-39H,2,5-6,8-9,14,17H2,1H3
InChIKeyFFFSDXFKWYRXBG-UHFFFAOYSA-N
MW581.12 g/mol
LogP5.01
Rot. Bonds6

About 4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744900) has the molecular formula C29H30ClFN6O2S and a molecular weight of 581.12 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID162744900
Molecular FormulaC29H30ClFN6O2S
Molecular Weight581.12 g/mol
Exact Mass580.18
IUPAC Name4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCCN1C=C(F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C29H30ClFN6O2S/c1-2-35-15-23(31)27(38)37(28(35)39)14-20-13-24-26(40-20)21(3-7-34-24)22-12-19(30)11-18-4-10-36(25(18)22)17-29(16-32)5-8-33-9-6-29/h3-4,7,10-13,15,27-28,33,38-39H,2,5-6,8-9,14,17H2,1H3
InChIKeyFFFSDXFKWYRXBG-UHFFFAOYSA-N
XLogP5.01
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744900) is 4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CCN1C=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-[(1-ethyl-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is FFFSDXFKWYRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2S/c1-2-35-15-23(31)27(38)37(28(35)39)14-20-13-24-26(40-20)21(3-7-34-24)22-12-19(30)11-18-4-10-36(25(18)22)17-29(16-32)5-8-33-9-6-29/h3-4,7,10-13,15,27-28,33,38-39H,2,5-6,8-9,14,17H2,1H3.
What are the key properties of 4-[[5-chloro-7-[2-[(1-ethyl-5-fluoro-2,4-dihydroxy-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-[(1-ethyl-5-fluoro-2,4-dihydroxy-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 581.12 g/mol, XLogP of 5.01, 6 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-[(1-ethyl-5-fluoro-2,4-dihydroxy-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 162744900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).