(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C29H26ClF3N6O2S2 — CID 166145936

IUPAC(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2ncccn2)C3)C[C@@H]1C
InChIInChI=1S/C29H26ClF3N6O2S2/c1-4-22(40)39-15(2)10-37(11-16(39)3)27-19-9-20(29(31,32)33)23(21-8-18(30)14-42-21)25-24(19)38(28(41)36-27)12-17(13-43-25)26-34-6-5-7-35-26/h4-9,14-17H,1,10-13H2,2-3H3/t15-,16+,17-/m0/s1
InChIKeyQLMQKZOOXOQOGH-BBWFWOEESA-N
MW647.15 g/mol
LogP6.09
Rot. Bonds4

About (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145936) has the molecular formula C29H26ClF3N6O2S2 and a molecular weight of 647.15 g/mol. Its IUPAC name is (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID166145936
Molecular FormulaC29H26ClF3N6O2S2
Molecular Weight647.15 g/mol
Exact Mass646.12
IUPAC Name(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2ncccn2)C3)C[C@@H]1C
InChIInChI=1S/C29H26ClF3N6O2S2/c1-4-22(40)39-15(2)10-37(11-16(39)3)27-19-9-20(29(31,32)33)23(21-8-18(30)14-42-21)25-24(19)38(28(41)36-27)12-17(13-43-25)26-34-6-5-7-35-26/h4-9,14-17H,1,10-13H2,2-3H3/t15-,16+,17-/m0/s1
InChIKeyQLMQKZOOXOQOGH-BBWFWOEESA-N
XLogP6.09
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145936) is (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2ncccn2)C3)C[C@@H]1C.
What is the InChIKey of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is QLMQKZOOXOQOGH-BBWFWOEESA-N. The full InChI is InChI=1S/C29H26ClF3N6O2S2/c1-4-22(40)39-15(2)10-37(11-16(39)3)27-19-9-20(29(31,32)33)23(21-8-18(30)14-42-21)25-24(19)38(28(41)36-27)12-17(13-43-25)26-34-6-5-7-35-26/h4-9,14-17H,1,10-13H2,2-3H3/t15-,16+,17-/m0/s1.
What are the key properties of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
(12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 647.15 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166145936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).