(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid

C18H26N6O4 — CID 101210394

IUPAC(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCc1nn(C)c2c(=O)n(CC(=O)N[C@@H]3CN[C@H](C(=O)O)C3)c(CC)nc12
InChIInChI=1S/C18H26N6O4/c1-4-6-11-15-16(23(3)22-11)17(26)24(13(5-2)21-15)9-14(25)20-10-7-12(18(27)28)19-8-10/h10,12,19H,4-9H2,1-3H3,(H,20,25)(H,27,28)/t10-,12-/m0/s1
InChIKeyHUCKQNIIHKZGTF-JQWIXIFHSA-N
MW390.44 g/mol
LogP-0.42
Rot. Bonds7

About (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 101210394) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID101210394
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCc1nn(C)c2c(=O)n(CC(=O)N[C@@H]3CN[C@H](C(=O)O)C3)c(CC)nc12
InChIInChI=1S/C18H26N6O4/c1-4-6-11-15-16(23(3)22-11)17(26)24(13(5-2)21-15)9-14(25)20-10-7-12(18(27)28)19-8-10/h10,12,19H,4-9H2,1-3H3,(H,20,25)(H,27,28)/t10-,12-/m0/s1
InChIKeyHUCKQNIIHKZGTF-JQWIXIFHSA-N
XLogP-0.42
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 101210396
(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 119073265
2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79299729
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 68809723
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
CID 23708961
1,5-dimethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832631
2-(5-amino-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl)-N-ethylacetamide
CID 79305288
(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
CID 21341558
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid
CID 66999896

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid (CID 101210394) is (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid is CCCc1nn(C)c2c(=O)n(CC(=O)N[C@@H]3CN[C@H](C(=O)O)C3)c(CC)nc12.
What is the InChIKey of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is HUCKQNIIHKZGTF-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-4-6-11-15-16(23(3)22-11)17(26)24(13(5-2)21-15)9-14(25)20-10-7-12(18(27)28)19-8-10/h10,12,19H,4-9H2,1-3H3,(H,20,25)(H,27,28)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101210394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).