4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid

C26H35N5O3 — CID 59447110

IUPAC4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c32-25(33)7-4-14-27-16-19-10-12-21(13-11-19)30-26(34)23-15-24(29-18-28-23)31(17-20-8-9-20)22-5-2-1-3-6-22/h10-13,15,18,20,22,27H,1-9,14,16-17H2,(H,30,34)(H,32,33)
InChIKeyQIPHHFWZNHGDEQ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.23
Rot. Bonds12

About 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid

4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid (PubChem CID 59447110) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
PubChem CID59447110
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C26H35N5O3/c32-25(33)7-4-14-27-16-19-10-12-21(13-11-19)30-26(34)23-15-24(29-18-28-23)31(17-20-8-9-20)22-5-2-1-3-6-22/h10-13,15,18,20,22,27H,1-9,14,16-17H2,(H,30,34)(H,32,33)
InChIKeyQIPHHFWZNHGDEQ-UHFFFAOYSA-N
XLogP4.23
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]pyrimidine-4-carboxamide
CID 59446925
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]-2-methylpropanoate
CID 25182927
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
CID 59446966
tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide;methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate;methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoate
CID 159566591
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
CID 59447014
ethyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoate
CID 67529929
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
CID 143759110
6-[cyclohexyl(methyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide
CID 59446976
6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide
CID 59446937
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
6-[cyclohexyl(ethyl)amino]-N-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 70862230
4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
CID 159682083

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid (CID 59447110) is 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The InChIKey is QIPHHFWZNHGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c32-25(33)7-4-14-27-16-19-10-12-21(13-11-19)30-26(34)23-15-24(29-18-28-23)31(17-20-8-9-20)22-5-2-1-3-6-22/h10-13,15,18,20,22,27H,1-9,14,16-17H2,(H,30,34)(H,32,33).
What are the key properties of 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid has a molecular weight of 465.60 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 59447110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).