2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid

C18H27N5O2 — CID 122061530

IUPAC2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2cc(NCC3CC3)ncn2)C1
InChIInChI=1S/C18H27N5O2/c24-18(25)10-23(9-13-3-4-13)15-5-14(6-15)22-17-7-16(20-11-21-17)19-8-12-1-2-12/h7,11-15H,1-6,8-10H2,(H,24,25)(H2,19,20,21,22)
InChIKeyZIILNNBIOIXSGF-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.04
Rot. Bonds10

About 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061530) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061530
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2cc(NCC3CC3)ncn2)C1
InChIInChI=1S/C18H27N5O2/c24-18(25)10-23(9-13-3-4-13)15-5-14(6-15)22-17-7-16(20-11-21-17)19-8-12-1-2-12/h7,11-15H,1-6,8-10H2,(H,24,25)(H2,19,20,21,22)
InChIKeyZIILNNBIOIXSGF-UHFFFAOYSA-N
XLogP2.04
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(2-cyclopropylpyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
CID 122061395
2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]-methylamino]acetic acid
CID 120965297
2-[cyclopropylmethyl-[3-(quinoxalin-2-ylamino)cyclobutyl]amino]acetic acid
CID 122061367
2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061350
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
CID 122061382
2-[[3-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061517
2-[[3-[(3-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417
1-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 75390795
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid (CID 122061530) is 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2cc(NCC3CC3)ncn2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is ZIILNNBIOIXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-18(25)10-23(9-13-3-4-13)15-5-14(6-15)22-17-7-16(20-11-21-17)19-8-12-1-2-12/h7,11-15H,1-6,8-10H2,(H,24,25)(H2,19,20,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 345.45 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).