[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone

C29H35FN8OS — CID 170725811

IUPAC[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone
SMILESCCN1CCN(c2nc(C)cc(Nc3cc4c(cn3)SC(c3cccc(C(=O)N5CCC(F)CC5)c3)N4)n2)CC1
InChIInChI=1S/C29H35FN8OS/c1-3-36-11-13-38(14-12-36)29-32-19(2)15-26(35-29)34-25-17-23-24(18-31-25)40-27(33-23)20-5-4-6-21(16-20)28(39)37-9-7-22(30)8-10-37/h4-6,15-18,22,27,33H,3,7-14H2,1-2H3,(H,31,32,34,35)
InChIKeyPCFWNXOELGKVQT-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.86
Rot. Bonds6

About [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone

[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 170725811) has the molecular formula C29H35FN8OS and a molecular weight of 562.72 g/mol. Its IUPAC name is [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID170725811
Molecular FormulaC29H35FN8OS
Molecular Weight562.72 g/mol
Exact Mass562.26
IUPAC Name[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone
SMILESCCN1CCN(c2nc(C)cc(Nc3cc4c(cn3)SC(c3cccc(C(=O)N5CCC(F)CC5)c3)N4)n2)CC1
InChIInChI=1S/C29H35FN8OS/c1-3-36-11-13-38(14-12-36)29-32-19(2)15-26(35-29)34-25-17-23-24(18-31-25)40-27(33-23)20-5-4-6-21(16-20)28(39)37-9-7-22(30)8-10-37/h4-6,15-18,22,27,33H,3,7-14H2,1-2H3,(H,31,32,34,35)
InChIKeyPCFWNXOELGKVQT-UHFFFAOYSA-N
XLogP4.86
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone 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 25109378
CID 25109378
CID 137646075
CID 137646075
CID 71655061
CID 71655061
CID 90466694
CID 90466694
CID 118710468
CID 118710468
CID 118710469
CID 118710469
CID 52931892
CID 52931892
CID 71223105
CID 71223105
CID 71223116
CID 71223116
CID 89596375
CID 89596375
CID 89596691
CID 89596691
CID 117666317
CID 117666317

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone (CID 170725811) is [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone is CCN1CCN(c2nc(C)cc(Nc3cc4c(cn3)SC(c3cccc(C(=O)N5CCC(F)CC5)c3)N4)n2)CC1.
What is the InChIKey of [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is PCFWNXOELGKVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8OS/c1-3-36-11-13-38(14-12-36)29-32-19(2)15-26(35-29)34-25-17-23-24(18-31-25)40-27(33-23)20-5-4-6-21(16-20)28(39)37-9-7-22(30)8-10-37/h4-6,15-18,22,27,33H,3,7-14H2,1-2H3,(H,31,32,34,35).
What are the key properties of [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone?
[3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 562.72 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]-1,2-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 170725811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).