N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide

C37H43N7O5S3 — CID 70644201

IUPACN-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(Nc2nccc(-c3sc(C(C)C)nc3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)n2)cc1N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C37H43N7O5S3/c1-26(2)36-41-34(28-11-8-12-30(23-28)42-52(47,48)25-27-9-6-5-7-10-27)35(50-36)31-15-16-38-37(40-31)39-29-13-14-33(49-3)32(24-29)44-19-17-43(18-20-44)21-22-51(4,45)46/h5-16,23-24,26,42H,17-22,25H2,1-4H3,(H,38,39,40)
InChIKeyUKGZNCRQZGLHQK-UHFFFAOYSA-N
MW762.00 g/mol
LogP6.25
Rot. Bonds14

About N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide

N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 70644201) has the molecular formula C37H43N7O5S3 and a molecular weight of 762.00 g/mol. Its IUPAC name is N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID70644201
Molecular FormulaC37H43N7O5S3
Molecular Weight762.00 g/mol
Exact Mass761.25
IUPAC NameN-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(Nc2nccc(-c3sc(C(C)C)nc3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)n2)cc1N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C37H43N7O5S3/c1-26(2)36-41-34(28-11-8-12-30(23-28)42-52(47,48)25-27-9-6-5-7-10-27)35(50-36)31-15-16-38-37(40-31)39-29-13-14-33(49-3)32(24-29)44-19-17-43(18-20-44)21-22-51(4,45)46/h5-16,23-24,26,42H,17-22,25H2,1-4H3,(H,38,39,40)
InChIKeyUKGZNCRQZGLHQK-UHFFFAOYSA-N
XLogP6.25
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.00
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide (CID 70644201) is N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide is COc1ccc(Nc2nccc(-c3sc(C(C)C)nc3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)n2)cc1N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is UKGZNCRQZGLHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O5S3/c1-26(2)36-41-34(28-11-8-12-30(23-28)42-52(47,48)25-27-9-6-5-7-10-27)35(50-36)31-15-16-38-37(40-31)39-29-13-14-33(49-3)32(24-29)44-19-17-43(18-20-44)21-22-51(4,45)46/h5-16,23-24,26,42H,17-22,25H2,1-4H3,(H,38,39,40).
What are the key properties of N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide?
N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 762.00 g/mol, XLogP of 6.25, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 70644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).