[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride

C25H31ClF2N8O3S2 — CID 87955561

IUPAC[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
SMILESCC1CN(c2ncc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(F)cccc5F)s4)CC3)cn2)CC(C)N1.Cl
InChIInChI=1S/C25H30F2N8O3S2.ClH/c1-14-12-34(13-15(2)31-14)24-29-10-17(11-30-24)40(37,38)35-8-6-16(7-9-35)32-25-33-23(28)22(39-25)21(36)20-18(26)4-3-5-19(20)27;/h3-5,10-11,14-16,31H,6-9,12-13,28H2,1-2H3,(H,32,33);1H
InChIKeyKRHJULWJRRHSBR-UHFFFAOYSA-N
MW629.16 g/mol
LogP2.90
Rot. Bonds7

About [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride

[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (PubChem CID 87955561) has the molecular formula C25H31ClF2N8O3S2 and a molecular weight of 629.16 g/mol. Its IUPAC name is [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
PubChem CID87955561
Molecular FormulaC25H31ClF2N8O3S2
Molecular Weight629.16 g/mol
Exact Mass628.16
IUPAC Name[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
SMILESCC1CN(c2ncc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(F)cccc5F)s4)CC3)cn2)CC(C)N1.Cl
InChIInChI=1S/C25H30F2N8O3S2.ClH/c1-14-12-34(13-15(2)31-14)24-29-10-17(11-30-24)40(37,38)35-8-6-16(7-9-35)32-25-33-23(28)22(39-25)21(36)20-18(26)4-3-5-19(20)27;/h3-5,10-11,14-16,31H,6-9,12-13,28H2,1-2H3,(H,32,33);1H
InChIKeyKRHJULWJRRHSBR-UHFFFAOYSA-N
XLogP2.90
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9894002
CID 9894002
CID 9985617
CID 9985617
CID 9985887
CID 9985887
CID 10008447
CID 10008447
CID 10053633
CID 10053633
CID 10326605
CID 10326605
CID 10348511
CID 10348511
CID 10438891
CID 10438891
CID 10482839
CID 10482839
CID 11742342
CID 11742342
CID 57867518
CID 57867518
CID 60005399
CID 60005399

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The IUPAC name of [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (CID 87955561) is [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is CC1CN(c2ncc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(F)cccc5F)s4)CC3)cn2)CC(C)N1.Cl.
What is the InChIKey of [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The InChIKey is KRHJULWJRRHSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O3S2.ClH/c1-14-12-34(13-15(2)31-14)24-29-10-17(11-30-24)40(37,38)35-8-6-16(7-9-35)32-25-33-23(28)22(39-25)21(36)20-18(26)4-3-5-19(20)27;/h3-5,10-11,14-16,31H,6-9,12-13,28H2,1-2H3,(H,32,33);1H.
What are the key properties of [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride has a molecular weight of 629.16 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 87955561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).