tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate

C32H42ClFN6O4Si — CID 58485805

IUPACtert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1ncnc2c1c(C(O)c1ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C32H42ClFN6O4Si/c1-18(2)45(19(3)4,20(5)6)39-16-23(26-29(39)36-17-37-30(26)43-10)27(41)22-12-14-25(38-28(22)34)40(31(42)44-32(7,8)9)21-11-13-24(33)35-15-21/h11-20,27,41H,1-10H3
InChIKeyRDIKQPXVBFTKCK-UHFFFAOYSA-N
MW657.26 g/mol
LogP8.20
Rot. Bonds9

About tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58485805) has the molecular formula C32H42ClFN6O4Si and a molecular weight of 657.26 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate
PubChem CID58485805
Molecular FormulaC32H42ClFN6O4Si
Molecular Weight657.26 g/mol
Exact Mass656.27
IUPAC Nametert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1ncnc2c1c(C(O)c1ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C32H42ClFN6O4Si/c1-18(2)45(19(3)4,20(5)6)39-16-23(26-29(39)36-17-37-30(26)43-10)27(41)22-12-14-25(38-28(22)34)40(31(42)44-32(7,8)9)21-11-13-24(33)35-15-21/h11-20,27,41H,1-10H3
InChIKeyRDIKQPXVBFTKCK-UHFFFAOYSA-N
XLogP8.20
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.26
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate (CID 58485805) is tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate is COc1ncnc2c1c(C(O)c1ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is RDIKQPXVBFTKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClFN6O4Si/c1-18(2)45(19(3)4,20(5)6)39-16-23(26-29(39)36-17-37-30(26)43-10)27(41)22-12-14-25(38-28(22)34)40(31(42)44-32(7,8)9)21-11-13-24(33)35-15-21/h11-20,27,41H,1-10H3.
What are the key properties of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 657.26 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[4-methoxy-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58485805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).