2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

C17H24ClN7O4 — CID 101355005

IUPAC2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H](Cn2cnc3c(Cl)nc(N)nc32)N(CC(=O)O)C1
InChIInChI=1S/C17H24ClN7O4/c1-17(2,3)29-16(28)21-9-4-10(24(5-9)7-11(26)27)6-25-8-20-12-13(18)22-15(19)23-14(12)25/h8-10H,4-7H2,1-3H3,(H,21,28)(H,26,27)(H2,19,22,23)/t9-,10+/m0/s1
InChIKeyFJUQWHKKJSKNDN-VHSXEESVSA-N
MW425.88 g/mol
LogP1.11
Rot. Bonds5

About 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (PubChem CID 101355005) has the molecular formula C17H24ClN7O4 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
PubChem CID101355005
Molecular FormulaC17H24ClN7O4
Molecular Weight425.88 g/mol
Exact Mass425.16
IUPAC Name2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H](Cn2cnc3c(Cl)nc(N)nc32)N(CC(=O)O)C1
InChIInChI=1S/C17H24ClN7O4/c1-17(2,3)29-16(28)21-9-4-10(24(5-9)7-11(26)27)6-25-8-20-12-13(18)22-15(19)23-14(12)25/h8-10H,4-7H2,1-3H3,(H,21,28)(H,26,27)(H2,19,22,23)/t9-,10+/m0/s1
InChIKeyFJUQWHKKJSKNDN-VHSXEESVSA-N
XLogP1.11
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate
CID 11752786
methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 101135456
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
6-chloro-9-pentylpurin-2-amine
CID 139201177
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
6-chloro-9-[(3-ethyl-2,2-difluorocyclopropyl)methyl]purin-2-amine
CID 174675846
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (CID 101355005) is 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@H]1C[C@H](Cn2cnc3c(Cl)nc(N)nc32)N(CC(=O)O)C1.
What is the InChIKey of 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The InChIKey is FJUQWHKKJSKNDN-VHSXEESVSA-N. The full InChI is InChI=1S/C17H24ClN7O4/c1-17(2,3)29-16(28)21-9-4-10(24(5-9)7-11(26)27)6-25-8-20-12-13(18)22-15(19)23-14(12)25/h8-10H,4-7H2,1-3H3,(H,21,28)(H,26,27)(H2,19,22,23)/t9-,10+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid has a molecular weight of 425.88 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 101355005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).