(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol

C28H33N7OS — CID 143017690

IUPAC(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(N2CC(C)NC(C)C2)nc1)N1CC[C@H](O)C1
InChIInChI=1S/C28H33N7OS/c1-16-6-5-7-22-24(16)32-33-26(22)28-31-25(19(4)34-11-10-21(36)15-34)27(37-28)20-8-9-23(29-12-20)35-13-17(2)30-18(3)14-35/h5-9,12,17-18,21,30,36H,4,10-11,13-15H2,1-3H3,(H,32,33)/t17?,18?,21-/m0/s1
InChIKeyICKJCIOIWJAVHI-NGICGMGXSA-N
MW515.69 g/mol
LogP4.28
Rot. Bonds5

About (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol

(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol (PubChem CID 143017690) has the molecular formula C28H33N7OS and a molecular weight of 515.69 g/mol. Its IUPAC name is (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol
PubChem CID143017690
Molecular FormulaC28H33N7OS
Molecular Weight515.69 g/mol
Exact Mass515.25
IUPAC Name(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(N2CC(C)NC(C)C2)nc1)N1CC[C@H](O)C1
InChIInChI=1S/C28H33N7OS/c1-16-6-5-7-22-24(16)32-33-26(22)28-31-25(19(4)34-11-10-21(36)15-34)27(37-28)20-8-9-23(29-12-20)35-13-17(2)30-18(3)14-35/h5-9,12,17-18,21,30,36H,4,10-11,13-15H2,1-3H3,(H,32,33)/t17?,18?,21-/m0/s1
InChIKeyICKJCIOIWJAVHI-NGICGMGXSA-N
XLogP4.28
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol (CID 143017690) is (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol is C=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1ccc(N2CC(C)NC(C)C2)nc1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol?
The InChIKey is ICKJCIOIWJAVHI-NGICGMGXSA-N. The full InChI is InChI=1S/C28H33N7OS/c1-16-6-5-7-22-24(16)32-33-26(22)28-31-25(19(4)34-11-10-21(36)15-34)27(37-28)20-8-9-23(29-12-20)35-13-17(2)30-18(3)14-35/h5-9,12,17-18,21,30,36H,4,10-11,13-15H2,1-3H3,(H,32,33)/t17?,18?,21-/m0/s1.
What are the key properties of (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol?
(3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol has a molecular weight of 515.69 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[5-[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]ethenyl]pyrrolidin-3-ol is sourced from PubChem (CID 143017690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).