N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide

C29H27ClN6O3S — CID 118722236

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3cc4ccccc4[nH]3)c2)ncc1Cl
InChIInChI=1S/C29H27ClN6O3S/c1-18(2)40(38,39)26-13-6-5-12-25(26)35-28-23(30)17-31-29(36-28)34-21-10-7-9-20(15-21)33-27(37)16-22-14-19-8-3-4-11-24(19)32-22/h3-15,17-18,32H,16H2,1-2H3,(H,33,37)(H2,31,34,35,36)
InChIKeyLBVKJYSNGDPIJD-UHFFFAOYSA-N
MW575.09 g/mol
LogP6.46
Rot. Bonds9

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide (PubChem CID 118722236) has the molecular formula C29H27ClN6O3S and a molecular weight of 575.09 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide
PubChem CID118722236
Molecular FormulaC29H27ClN6O3S
Molecular Weight575.09 g/mol
Exact Mass574.16
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3cc4ccccc4[nH]3)c2)ncc1Cl
InChIInChI=1S/C29H27ClN6O3S/c1-18(2)40(38,39)26-13-6-5-12-25(26)35-28-23(30)17-31-29(36-28)34-21-10-7-9-20(15-21)33-27(37)16-22-14-19-8-3-4-11-24(19)32-22/h3-15,17-18,32H,16H2,1-2H3,(H,33,37)(H2,31,34,35,36)
InChIKeyLBVKJYSNGDPIJD-UHFFFAOYSA-N
XLogP6.46
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide (CID 118722236) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)Cc3cc4ccccc4[nH]3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide?
The InChIKey is LBVKJYSNGDPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3S/c1-18(2)40(38,39)26-13-6-5-12-25(26)35-28-23(30)17-31-29(36-28)34-21-10-7-9-20(15-21)33-27(37)16-22-14-19-8-3-4-11-24(19)32-22/h3-15,17-18,32H,16H2,1-2H3,(H,33,37)(H2,31,34,35,36).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide has a molecular weight of 575.09 g/mol, XLogP of 6.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(1H-indol-2-yl)acetamide is sourced from PubChem (CID 118722236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).