1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid

C26H33N5O3 — CID 25182928

IUPAC1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(Nc1ccc(CN2CC(C(=O)O)C2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H33N5O3/c32-25(29-21-10-8-18(9-11-21)13-30-15-20(16-30)26(33)34)23-12-24(28-17-27-23)31(14-19-6-7-19)22-4-2-1-3-5-22/h8-12,17,19-20,22H,1-7,13-16H2,(H,29,32)(H,33,34)
InChIKeyDNSCHLXGOJZOFC-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.79
Rot. Bonds9

About 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 25182928) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID25182928
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(Nc1ccc(CN2CC(C(=O)O)C2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H33N5O3/c32-25(29-21-10-8-18(9-11-21)13-30-15-20(16-30)26(33)34)23-12-24(28-17-27-23)31(14-19-6-7-19)22-4-2-1-3-5-22/h8-12,17,19-20,22H,1-7,13-16H2,(H,29,32)(H,33,34)
InChIKeyDNSCHLXGOJZOFC-UHFFFAOYSA-N
XLogP3.79
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid (CID 25182928) is 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid is O=C(Nc1ccc(CN2CC(C(=O)O)C2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DNSCHLXGOJZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c32-25(29-21-10-8-18(9-11-21)13-30-15-20(16-30)26(33)34)23-12-24(28-17-27-23)31(14-19-6-7-19)22-4-2-1-3-5-22/h8-12,17,19-20,22H,1-7,13-16H2,(H,29,32)(H,33,34).
What are the key properties of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 25182928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).