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

C26H32ClN7O3S — CID 118722226

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)ncc1Cl
InChIInChI=1S/C26H32ClN7O3S/c1-18(2)38(36,37)23-10-5-4-9-22(23)31-25-21(27)16-28-26(32-25)30-20-8-6-7-19(15-20)29-24(35)17-34-13-11-33(3)12-14-34/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyCSMSPOIEMWPZLD-UHFFFAOYSA-N
MW558.11 g/mol
LogP3.99
Rot. Bonds9

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

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 118722226) has the molecular formula C26H32ClN7O3S and a molecular weight of 558.11 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID118722226
Molecular FormulaC26H32ClN7O3S
Molecular Weight558.11 g/mol
Exact Mass557.20
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)ncc1Cl
InChIInChI=1S/C26H32ClN7O3S/c1-18(2)38(36,37)23-10-5-4-9-22(23)31-25-21(27)16-28-26(32-25)30-20-8-6-7-19(15-20)29-24(35)17-34-13-11-33(3)12-14-34/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyCSMSPOIEMWPZLD-UHFFFAOYSA-N
XLogP3.99
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.11
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 118722226) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is CSMSPOIEMWPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3S/c1-18(2)38(36,37)23-10-5-4-9-22(23)31-25-21(27)16-28-26(32-25)30-20-8-6-7-19(15-20)29-24(35)17-34-13-11-33(3)12-14-34/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 558.11 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 118722226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).