2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid

C17H27N5O3 — CID 122062125

IUPAC2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2cc(N3CCCC3CO)ncn2)C1
InChIInChI=1S/C17H27N5O3/c1-2-21(9-17(24)25)14-6-12(7-14)20-15-8-16(19-11-18-15)22-5-3-4-13(22)10-23/h8,11-14,23H,2-7,9-10H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyGEKBIBWABVPCRJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.79
Rot. Bonds8

About 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122062125) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122062125
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2cc(N3CCCC3CO)ncn2)C1
InChIInChI=1S/C17H27N5O3/c1-2-21(9-17(24)25)14-6-12(7-14)20-15-8-16(19-11-18-15)22-5-3-4-13(22)10-23/h8,11-14,23H,2-7,9-10H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyGEKBIBWABVPCRJ-UHFFFAOYSA-N
XLogP0.79
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 95763811
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
(2R)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]butan-1-ol
CID 133434749
N-cyclohexyl-6-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112856254
[(2R)-1-[6-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764041
[(2R)-1-[6-[(5-ethylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763960
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
2-[[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]-N-methylacetamide
CID 98767103
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 122048649

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid (CID 122062125) is 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2cc(N3CCCC3CO)ncn2)C1.
What is the InChIKey of 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is GEKBIBWABVPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-2-21(9-17(24)25)14-6-12(7-14)20-15-8-16(19-11-18-15)22-5-3-4-13(22)10-23/h8,11-14,23H,2-7,9-10H2,1H3,(H,24,25)(H,18,19,20).
What are the key properties of 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 349.44 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).