tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H50ClFN6O5Si — CID 156678327

IUPACtert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C34H50ClFN6O5Si/c1-21(2)26-27(25(13-14-37-26)45-17-12-18-46-48(10,11)34(7,8)9)42-30-23(19-24(36)28(35)38-30)29(39-31(42)43)41-16-15-40(20-22(41)3)32(44)47-33(4,5)6/h13-14,19,21-22H,12,15-18,20H2,1-11H3/t22-/m0/s1
InChIKeyVJNUCNYNHHJUPK-QFIPXVFZSA-N
MW705.35 g/mol
LogP7.33
Rot. Bonds9

About tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156678327) has the molecular formula C34H50ClFN6O5Si and a molecular weight of 705.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID156678327
Molecular FormulaC34H50ClFN6O5Si
Molecular Weight705.35 g/mol
Exact Mass704.33
IUPAC Nametert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C34H50ClFN6O5Si/c1-21(2)26-27(25(13-14-37-26)45-17-12-18-46-48(10,11)34(7,8)9)42-30-23(19-24(36)28(35)38-30)29(39-31(42)43)41-16-15-40(20-22(41)3)32(44)47-33(4,5)6/h13-14,19,21-22H,12,15-18,20H2,1-11H3/t22-/m0/s1
InChIKeyVJNUCNYNHHJUPK-QFIPXVFZSA-N
XLogP7.33
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.35
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 156678327) is tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VJNUCNYNHHJUPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H50ClFN6O5Si/c1-21(2)26-27(25(13-14-37-26)45-17-12-18-46-48(10,11)34(7,8)9)42-30-23(19-24(36)28(35)38-30)29(39-31(42)43)41-16-15-40(20-22(41)3)32(44)47-33(4,5)6/h13-14,19,21-22H,12,15-18,20H2,1-11H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 705.35 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156678327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).