tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C26H27ClFN5O2 — CID 155233068

IUPACtert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc(Cl)c3C3CC3)ncc12
InChIInChI=1S/C26H27ClFN5O2/c1-26(2,3)35-25(34)32-10-9-18-19(32)12-33(18)24-16-11-29-22(21(28)23(16)30-13-31-24)15-5-4-6-17(27)20(15)14-7-8-14/h4-6,11,13-14,18-19H,7-10,12H2,1-3H3/t18-,19-/m1/s1
InChIKeyFKPWDADGLGWKKD-RTBURBONSA-N
MW495.99 g/mol
LogP5.56
Rot. Bonds3

About tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 155233068) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID155233068
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Nametert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc(Cl)c3C3CC3)ncc12
InChIInChI=1S/C26H27ClFN5O2/c1-26(2,3)35-25(34)32-10-9-18-19(32)12-33(18)24-16-11-29-22(21(28)23(16)30-13-31-24)15-5-4-6-17(27)20(15)14-7-8-14/h4-6,11,13-14,18-19H,7-10,12H2,1-3H3/t18-,19-/m1/s1
InChIKeyFKPWDADGLGWKKD-RTBURBONSA-N
XLogP5.56
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(diethylamino)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 155233386
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155232759
tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 171752485
(E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
CID 169127742
tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644566
tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 166929117
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
ethane;1-[4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154643902
tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094
tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 155233068) is tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc(Cl)c3C3CC3)ncc12.
What is the InChIKey of tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FKPWDADGLGWKKD-RTBURBONSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-26(2,3)35-25(34)32-10-9-18-19(32)12-33(18)24-16-11-29-22(21(28)23(16)30-13-31-24)15-5-4-6-17(27)20(15)14-7-8-14/h4-6,11,13-14,18-19H,7-10,12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 495.99 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 155233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).