2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid

C17H24N6O2 — CID 122557550

IUPAC2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCN(Cc1cnc(NCC(=O)O)nc1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H24N6O2/c1-23(10-12-7-18-17(19-8-12)20-9-16(24)25)11-15-13-5-3-2-4-6-14(13)21-22-15/h7-8H,2-6,9-11H2,1H3,(H,21,22)(H,24,25)(H,18,19,20)
InChIKeyGTJXTJKTCPDTIV-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.60
Rot. Bonds7

About 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 122557550) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID122557550
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCN(Cc1cnc(NCC(=O)O)nc1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H24N6O2/c1-23(10-12-7-18-17(19-8-12)20-9-16(24)25)11-15-13-5-3-2-4-6-14(13)21-22-15/h7-8H,2-6,9-11H2,1H3,(H,21,22)(H,24,25)(H,18,19,20)
InChIKeyGTJXTJKTCPDTIV-UHFFFAOYSA-N
XLogP1.60
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid (CID 122557550) is 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid is CN(Cc1cnc(NCC(=O)O)nc1)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is GTJXTJKTCPDTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-23(10-12-7-18-17(19-8-12)20-9-16(24)25)11-15-13-5-3-2-4-6-14(13)21-22-15/h7-8H,2-6,9-11H2,1H3,(H,21,22)(H,24,25)(H,18,19,20).
What are the key properties of 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 344.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 122557550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).