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

C33H38F2N6O3 — CID 155774883

IUPACtert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C33H38F2N6O3/c1-18(2)26-28(20(4)12-13-36-26)41-30-22(16-24(35)27(37-30)25-19(3)10-9-11-23(25)34)29(38-31(41)42)40-15-14-39(17-21(40)5)32(43)44-33(6,7)8/h9-13,16,18,21H,14-15,17H2,1-8H3/t21-/m0/s1
InChIKeyNXFWSABDSGXLLA-NRFANRHFSA-N
MW604.70 g/mol
LogP6.31
Rot. Bonds4

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

tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155774883) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID155774883
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Nametert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C33H38F2N6O3/c1-18(2)26-28(20(4)12-13-36-26)41-30-22(16-24(35)27(37-30)25-19(3)10-9-11-23(25)34)29(38-31(41)42)40-15-14-39(17-21(40)5)32(43)44-33(6,7)8/h9-13,16,18,21H,14-15,17H2,1-8H3/t21-/m0/s1
InChIKeyNXFWSABDSGXLLA-NRFANRHFSA-N
XLogP6.31
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155774883) is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NXFWSABDSGXLLA-NRFANRHFSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-18(2)26-28(20(4)12-13-36-26)41-30-22(16-24(35)27(37-30)25-19(3)10-9-11-23(25)34)29(38-31(41)42)40-15-14-39(17-21(40)5)32(43)44-33(6,7)8/h9-13,16,18,21H,14-15,17H2,1-8H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 604.70 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155774883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).