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

C27H35N5O3 — CID 46881623

IUPAC1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyPSYRPGKNBHSBJV-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.10
Rot. Bonds9

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

1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46881623) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46881623
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyPSYRPGKNBHSBJV-UHFFFAOYSA-N
XLogP4.10
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]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]-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 46881623) is 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PSYRPGKNBHSBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 4.10, 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]-3-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46881623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).