1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol

C28H35ClF3N7O2Si — CID 140891198

IUPAC1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1cn(COCC[Si](C)(C)C)c2nc(-c3cccc(C(F)F)n3)nc(Nc3cc(Cl)ncc3F)c12
InChIInChI=1S/C28H35ClF3N7O2Si/c1-28(2,40)15-33-12-17-14-39(16-41-9-10-42(3,4)5)27-23(17)26(36-21-11-22(29)34-13-18(21)30)37-25(38-27)20-8-6-7-19(35-20)24(31)32/h6-8,11,13-14,24,33,40H,9-10,12,15-16H2,1-5H3,(H,34,36,37,38)
InChIKeyGOSOKZWHDXMJRF-UHFFFAOYSA-N
MW622.17 g/mol
LogP6.53
Rot. Bonds13

About 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol

1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 140891198) has the molecular formula C28H35ClF3N7O2Si and a molecular weight of 622.17 g/mol. Its IUPAC name is 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
PubChem CID140891198
Molecular FormulaC28H35ClF3N7O2Si
Molecular Weight622.17 g/mol
Exact Mass621.23
IUPAC Name1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1cn(COCC[Si](C)(C)C)c2nc(-c3cccc(C(F)F)n3)nc(Nc3cc(Cl)ncc3F)c12
InChIInChI=1S/C28H35ClF3N7O2Si/c1-28(2,40)15-33-12-17-14-39(16-41-9-10-42(3,4)5)27-23(17)26(36-21-11-22(29)34-13-18(21)30)37-25(38-27)20-8-6-7-19(35-20)24(31)32/h6-8,11,13-14,24,33,40H,9-10,12,15-16H2,1-5H3,(H,34,36,37,38)
InChIKeyGOSOKZWHDXMJRF-UHFFFAOYSA-N
XLogP6.53
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.17
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol (CID 140891198) is 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1cn(COCC[Si](C)(C)C)c2nc(-c3cccc(C(F)F)n3)nc(Nc3cc(Cl)ncc3F)c12.
What is the InChIKey of 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The InChIKey is GOSOKZWHDXMJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N7O2Si/c1-28(2,40)15-33-12-17-14-39(16-41-9-10-42(3,4)5)27-23(17)26(36-21-11-22(29)34-13-18(21)30)37-25(38-27)20-8-6-7-19(35-20)24(31)32/h6-8,11,13-14,24,33,40H,9-10,12,15-16H2,1-5H3,(H,34,36,37,38).
What are the key properties of 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 622.17 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 140891198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).