tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C34H39ClF2N6O6 — CID 156678375

IUPACtert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ncc(Cl)c(OCCO)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C34H39ClF2N6O6/c1-17(2)26-28(29(48-12-11-44)21(35)14-38-26)43-31-20(13-23(37)27(39-31)25-22(36)9-8-10-24(25)45)30(40-32(43)46)41-15-19(4)42(16-18(41)3)33(47)49-34(5,6)7/h8-10,13-14,17-19,44-45H,11-12,15-16H2,1-7H3/t18-,19+/m0/s1
InChIKeyWUROKKSDGQHSAW-RBUKOAKNSA-N
MW701.17 g/mol
LogP5.81
Rot. Bonds7

About tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678375) has the molecular formula C34H39ClF2N6O6 and a molecular weight of 701.17 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678375
Molecular FormulaC34H39ClF2N6O6
Molecular Weight701.17 g/mol
Exact Mass700.26
IUPAC Nametert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ncc(Cl)c(OCCO)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C34H39ClF2N6O6/c1-17(2)26-28(29(48-12-11-44)21(35)14-38-26)43-31-20(13-23(37)27(39-31)25-22(36)9-8-10-24(25)45)30(40-32(43)46)41-15-19(4)42(16-18(41)3)33(47)49-34(5,6)7/h8-10,13-14,17-19,44-45H,11-12,15-16H2,1-7H3/t18-,19+/m0/s1
InChIKeyWUROKKSDGQHSAW-RBUKOAKNSA-N
XLogP5.81
TPSA143.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.17
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678375) is tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1ncc(Cl)c(OCCO)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WUROKKSDGQHSAW-RBUKOAKNSA-N. The full InChI is InChI=1S/C34H39ClF2N6O6/c1-17(2)26-28(29(48-12-11-44)21(35)14-38-26)43-31-20(13-23(37)27(39-31)25-22(36)9-8-10-24(25)45)30(40-32(43)46)41-15-19(4)42(16-18(41)3)33(47)49-34(5,6)7/h8-10,13-14,17-19,44-45H,11-12,15-16H2,1-7H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 701.17 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).