4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid

C25H34N4O4 — CID 75951143

IUPAC4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1cnc(NC2CCOC2)nc1C1CCCC1
InChIInChI=1S/C25H34N4O4/c30-22(28-20-16-7-14-8-17(20)11-25(9-14,10-16)23(31)32)19-12-26-24(27-18-5-6-33-13-18)29-21(19)15-3-1-2-4-15/h12,14-18,20H,1-11,13H2,(H,28,30)(H,31,32)(H,26,27,29)
InChIKeyYVGZSHSEQGLKIV-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.34
Rot. Bonds6

About 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid

4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 75951143) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid
PubChem CID75951143
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1cnc(NC2CCOC2)nc1C1CCCC1
InChIInChI=1S/C25H34N4O4/c30-22(28-20-16-7-14-8-17(20)11-25(9-14,10-16)23(31)32)19-12-26-24(27-18-5-6-33-13-18)29-21(19)15-3-1-2-4-15/h12,14-18,20H,1-11,13H2,(H,28,30)(H,31,32)(H,26,27,29)
InChIKeyYVGZSHSEQGLKIV-UHFFFAOYSA-N
XLogP3.34
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid (CID 75951143) is 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid is O=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1cnc(NC2CCOC2)nc1C1CCCC1.
What is the InChIKey of 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is YVGZSHSEQGLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c30-22(28-20-16-7-14-8-17(20)11-25(9-14,10-16)23(31)32)19-12-26-24(27-18-5-6-33-13-18)29-21(19)15-3-1-2-4-15/h12,14-18,20H,1-11,13H2,(H,28,30)(H,31,32)(H,26,27,29).
What are the key properties of 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid?
4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 75951143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).