[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol

C31H40FN5O2Si — CID 58485747

IUPAC[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol
SMILESCOc1ncnc2c1c(C(O)c1ccc(Cc3ccc(C4CC4)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H40FN5O2Si/c1-18(2)40(19(3)4,20(5)6)37-16-25(27-30(37)34-17-35-31(27)39-7)28(38)24-12-11-23(36-29(24)32)14-21-8-13-26(33-15-21)22-9-10-22/h8,11-13,15-20,22,28,38H,9-10,14H2,1-7H3
InChIKeyCWBNGOZBXZGSTB-UHFFFAOYSA-N
MW561.78 g/mol
LogP6.94
Rot. Bonds10

About [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol (PubChem CID 58485747) has the molecular formula C31H40FN5O2Si and a molecular weight of 561.78 g/mol. Its IUPAC name is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol
PubChem CID58485747
Molecular FormulaC31H40FN5O2Si
Molecular Weight561.78 g/mol
Exact Mass561.29
IUPAC Name[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol
SMILESCOc1ncnc2c1c(C(O)c1ccc(Cc3ccc(C4CC4)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H40FN5O2Si/c1-18(2)40(19(3)4,20(5)6)37-16-25(27-30(37)34-17-35-31(27)39-7)28(38)24-12-11-23(36-29(24)32)14-21-8-13-26(33-15-21)22-9-10-22/h8,11-13,15-20,22,28,38H,9-10,14H2,1-7H3
InChIKeyCWBNGOZBXZGSTB-UHFFFAOYSA-N
XLogP6.94
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(5-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)pyridin-2-yl)ethanol (R or S)
CID 76283269
2,2-difluoro-1-(5-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)pyridin-2-yl)ethanol (R or S)
CID 76283764
2,2,2-trifluoro-1-(5-(2-methyl-4-(((1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)pyridin-2-yl)ethanol
CID 90182140
2-(5-(4-(((1S,2S)-2-(5-fluoropyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)pyridin-2-yl)propan-2-ol
CID 90182165
2-(5-(2-methyl-4-(((1S,2S)-2-(5-(trifluoromethyl)pyridin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)pyridin-2-yl)propan-2-ol
CID 90182177
4-[6-[2-(1-Ethylpiperidin-3-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117899619
4-[6-[[1-(2-Hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914041
4-[6-[2-(1-Ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914049
4-[6-[2-(1-Ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118054245
US11780845, Example 1479
CID 155287353
US11780845, Example 1228
CID 155309466
US11780845, Example 1430
CID 155309875

Frequently Asked Questions

What is the IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol (CID 58485747) is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol.
What is the SMILES notation for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The canonical SMILES for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol is COc1ncnc2c1c(C(O)c1ccc(Cc3ccc(C4CC4)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The InChIKey is CWBNGOZBXZGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2Si/c1-18(2)40(19(3)4,20(5)6)37-16-25(27-30(37)34-17-35-31(27)39-7)28(38)24-12-11-23(36-29(24)32)14-21-8-13-26(33-15-21)22-9-10-22/h8,11-13,15-20,22,28,38H,9-10,14H2,1-7H3.
What are the key properties of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol?
[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol has a molecular weight of 561.78 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methanol is sourced from PubChem (CID 58485747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).