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

C33H40N6O3 — CID 59446989

IUPAC1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(Nc1ccc(CNc2ccc(CN3CC(C(=O)O)C3)cc2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C33H40N6O3/c40-32(30-16-31(36-22-35-30)39(19-25-6-7-25)29-4-2-1-3-5-29)37-28-14-8-23(9-15-28)17-34-27-12-10-24(11-13-27)18-38-20-26(21-38)33(41)42/h8-16,22,25-26,29,34H,1-7,17-21H2,(H,37,40)(H,41,42)
InChIKeyPPBTYDPNISZQLR-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.41
Rot. Bonds12

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

1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59446989) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59446989
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Name1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(Nc1ccc(CNc2ccc(CN3CC(C(=O)O)C3)cc2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C33H40N6O3/c40-32(30-16-31(36-22-35-30)39(19-25-6-7-25)29-4-2-1-3-5-29)37-28-14-8-23(9-15-28)17-34-27-12-10-24(11-13-27)18-38-20-26(21-38)33(41)42/h8-16,22,25-26,29,34H,1-7,17-21H2,(H,37,40)(H,41,42)
InChIKeyPPBTYDPNISZQLR-UHFFFAOYSA-N
XLogP5.41
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid (CID 59446989) is 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid is O=C(Nc1ccc(CNc2ccc(CN3CC(C(=O)O)C3)cc2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PPBTYDPNISZQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c40-32(30-16-31(36-22-35-30)39(19-25-6-7-25)29-4-2-1-3-5-29)37-28-14-8-23(9-15-28)17-34-27-12-10-24(11-13-27)18-38-20-26(21-38)33(41)42/h8-16,22,25-26,29,34H,1-7,17-21H2,(H,37,40)(H,41,42).
What are the key properties of 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59446989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).