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

C34H44ClFN6O3Si — CID 58485758

IUPACtert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc2F)c2c(C3CC3)ncnc21
InChIInChI=1S/C34H44ClFN6O3Si/c1-19(2)46(20(3)4,21(5)6)41-17-25(28-29(22-10-11-22)38-18-39-32(28)41)30(43)24-13-15-27(40-31(24)36)42(33(44)45-34(7,8)9)23-12-14-26(35)37-16-23/h12-22,30,43H,10-11H2,1-9H3
InChIKeyVEWRPYBSCCRHTF-UHFFFAOYSA-N
MW667.30 g/mol
LogP9.07
Rot. Bonds9

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

tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate (PubChem CID 58485758) has the molecular formula C34H44ClFN6O3Si and a molecular weight of 667.30 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate
PubChem CID58485758
Molecular FormulaC34H44ClFN6O3Si
Molecular Weight667.30 g/mol
Exact Mass666.29
IUPAC Nametert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc2F)c2c(C3CC3)ncnc21
InChIInChI=1S/C34H44ClFN6O3Si/c1-19(2)46(20(3)4,21(5)6)41-17-25(28-29(22-10-11-22)38-18-39-32(28)41)30(43)24-13-15-27(40-31(24)36)42(33(44)45-34(7,8)9)23-12-14-26(35)37-16-23/h12-22,30,43H,10-11H2,1-9H3
InChIKeyVEWRPYBSCCRHTF-UHFFFAOYSA-N
XLogP9.07
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate (CID 58485758) is tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate is CC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2ccc(N(C(=O)OC(C)(C)C)c3ccc(Cl)nc3)nc2F)c2c(C3CC3)ncnc21.
What is the InChIKey of tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate?
The InChIKey is VEWRPYBSCCRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClFN6O3Si/c1-19(2)46(20(3)4,21(5)6)41-17-25(28-29(22-10-11-22)38-18-39-32(28)41)30(43)24-13-15-27(40-31(24)36)42(33(44)45-34(7,8)9)23-12-14-26(35)37-16-23/h12-22,30,43H,10-11H2,1-9H3.
What are the key properties of tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate?
tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate has a molecular weight of 667.30 g/mol, XLogP of 9.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-tri(propan-2-yl)silylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 58485758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).