5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole

C20H21F3N7OPS — CID 139343749

IUPAC5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
SMILESCP(C)(=O)C1CC(c2cn[nH]c2)CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H21F3N7OPS/c1-32(2,31)14-5-12(13-6-26-27-7-13)9-29(10-14)17-3-4-24-18(28-17)15-8-25-19-30(15)11-16(33-19)20(21,22)23/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,27)
InChIKeyDNMNXXZCPRTCPN-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.58
Rot. Bonds4

About 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole

5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 139343749) has the molecular formula C20H21F3N7OPS and a molecular weight of 495.47 g/mol. Its IUPAC name is 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
PubChem CID139343749
Molecular FormulaC20H21F3N7OPS
Molecular Weight495.47 g/mol
Exact Mass495.12
IUPAC Name5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
SMILESCP(C)(=O)C1CC(c2cn[nH]c2)CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H21F3N7OPS/c1-32(2,31)14-5-12(13-6-26-27-7-13)9-29(10-14)17-3-4-24-18(28-17)15-8-25-19-30(15)11-16(33-19)20(21,22)23/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,27)
InChIKeyDNMNXXZCPRTCPN-UHFFFAOYSA-N
XLogP4.58
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole (CID 139343749) is 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole is CP(C)(=O)C1CC(c2cn[nH]c2)CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is DNMNXXZCPRTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N7OPS/c1-32(2,31)14-5-12(13-6-26-27-7-13)9-29(10-14)17-3-4-24-18(28-17)15-8-25-19-30(15)11-16(33-19)20(21,22)23/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 495.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-dimethylphosphoryl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 139343749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).