[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid

C21H24ClN5O5 — CID 170337881

IUPAC[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCC(Cc1cc2nc(Cl)nc(N(Cc3ccncc3)C(=O)O)c2o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClN5O5/c1-12(24-19(28)32-21(2,3)4)9-14-10-15-16(31-14)17(26-18(22)25-15)27(20(29)30)11-13-5-7-23-8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,24,28)(H,29,30)
InChIKeyDYGVXQYXARATSU-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.41
Rot. Bonds6

About [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid

[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid (PubChem CID 170337881) has the molecular formula C21H24ClN5O5 and a molecular weight of 461.91 g/mol. Its IUPAC name is [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid
PubChem CID170337881
Molecular FormulaC21H24ClN5O5
Molecular Weight461.91 g/mol
Exact Mass461.15
IUPAC Name[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCC(Cc1cc2nc(Cl)nc(N(Cc3ccncc3)C(=O)O)c2o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClN5O5/c1-12(24-19(28)32-21(2,3)4)9-14-10-15-16(31-14)17(26-18(22)25-15)27(20(29)30)11-13-5-7-23-8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,24,28)(H,29,30)
InChIKeyDYGVXQYXARATSU-UHFFFAOYSA-N
XLogP4.41
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 170337896
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2R)-1-(4-chlorothieno[3,2-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 167364110
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113524
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid?
The IUPAC name of [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid (CID 170337881) is [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid.
What is the SMILES notation for [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid?
The canonical SMILES for [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid is CC(Cc1cc2nc(Cl)nc(N(Cc3ccncc3)C(=O)O)c2o1)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid?
The InChIKey is DYGVXQYXARATSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O5/c1-12(24-19(28)32-21(2,3)4)9-14-10-15-16(31-14)17(26-18(22)25-15)27(20(29)30)11-13-5-7-23-8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,24,28)(H,29,30).
What are the key properties of [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid?
[2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid has a molecular weight of 461.91 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 170337881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).