N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide

C32H36F3N7O3S — CID 130375986

IUPACN-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide
SMILESC=CC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C32H36F3N7O3S/c1-3-28(44)37-9-8-31(45,18-43)17-42-23(15-36)12-25-20(2)21(4-5-27(25)42)16-41-10-6-22(7-11-41)40-29-26-13-24(14-32(33,34)35)46-30(26)39-19-38-29/h3-5,12-13,19,22,43,45H,1,6-11,14,16-18H2,2H3,(H,37,44)(H,38,39,40)
InChIKeyQUMSURPBRWJBOX-UHFFFAOYSA-N
MW655.75 g/mol
LogP4.42
Rot. Bonds12

About N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide

N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide (PubChem CID 130375986) has the molecular formula C32H36F3N7O3S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide
PubChem CID130375986
Molecular FormulaC32H36F3N7O3S
Molecular Weight655.75 g/mol
Exact Mass655.26
IUPAC NameN-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide
SMILESC=CC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C32H36F3N7O3S/c1-3-28(44)37-9-8-31(45,18-43)17-42-23(15-36)12-25-20(2)21(4-5-27(25)42)16-41-10-6-22(7-11-41)40-29-26-13-24(14-32(33,34)35)46-30(26)39-19-38-29/h3-5,12-13,19,22,43,45H,1,6-11,14,16-18H2,2H3,(H,37,44)(H,38,39,40)
InChIKeyQUMSURPBRWJBOX-UHFFFAOYSA-N
XLogP4.42
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide (CID 130375986) is N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide is C=CC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.
What is the InChIKey of N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide?
The InChIKey is QUMSURPBRWJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O3S/c1-3-28(44)37-9-8-31(45,18-43)17-42-23(15-36)12-25-20(2)21(4-5-27(25)42)16-41-10-6-22(7-11-41)40-29-26-13-24(14-32(33,34)35)46-30(26)39-19-38-29/h3-5,12-13,19,22,43,45H,1,6-11,14,16-18H2,2H3,(H,37,44)(H,38,39,40).
What are the key properties of N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide?
N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide has a molecular weight of 655.75 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-3,4-dihydroxybutyl]prop-2-enamide is sourced from PubChem (CID 130375986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).