2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C32H37FN8O — CID 142493256

IUPAC2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Nc1cncnc1NC1CCN(Cc2ccc3[nH]c(C#N)cc3c2C)CC1)C(C)C
InChIInChI=1S/C32H37FN8O/c1-5-41(20(2)3)32(42)27-14-23(33)7-9-29(27)39-30-17-35-19-36-31(30)38-24-10-12-40(13-11-24)18-22-6-8-28-26(21(22)4)15-25(16-34)37-28/h6-9,14-15,17,19-20,24,37,39H,5,10-13,18H2,1-4H3,(H,35,36,38)
InChIKeyIDUJWRLDPSULRR-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.97
Rot. Bonds9

About 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 142493256) has the molecular formula C32H37FN8O and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID142493256
Molecular FormulaC32H37FN8O
Molecular Weight568.70 g/mol
Exact Mass568.31
IUPAC Name2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Nc1cncnc1NC1CCN(Cc2ccc3[nH]c(C#N)cc3c2C)CC1)C(C)C
InChIInChI=1S/C32H37FN8O/c1-5-41(20(2)3)32(42)27-14-23(33)7-9-29(27)39-30-17-35-19-36-31(30)38-24-10-12-40(13-11-24)18-22-6-8-28-26(21(22)4)15-25(16-34)37-28/h6-9,14-15,17,19-20,24,37,39H,5,10-13,18H2,1-4H3,(H,35,36,38)
InChIKeyIDUJWRLDPSULRR-UHFFFAOYSA-N
XLogP5.97
TPSA112.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 142493185
2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176897764
5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
CID 170108542
4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 134442882
2-[4-[[1-[[2-cyano-4-methyl-1-[(4-methylmorpholin-2-yl)methyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 142493247
4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 130440657
5-[[4-[3-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
CID 134347717
3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-N,N-dimethyl-2-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
CID 142493262
[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
CID 175525204
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 176924559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 142493256) is 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Nc1cncnc1NC1CCN(Cc2ccc3[nH]c(C#N)cc3c2C)CC1)C(C)C.
What is the InChIKey of 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is IDUJWRLDPSULRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O/c1-5-41(20(2)3)32(42)27-14-23(33)7-9-29(27)39-30-17-35-19-36-31(30)38-24-10-12-40(13-11-24)18-22-6-8-28-26(21(22)4)15-25(16-34)37-28/h6-9,14-15,17,19-20,24,37,39H,5,10-13,18H2,1-4H3,(H,35,36,38).
What are the key properties of 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 568.70 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 142493256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).