2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid

C25H33N5O5S — CID 59447014

IUPAC2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H33N5O5S/c1-17-12-20(36(34,35)29(2)15-24(31)32)10-11-21(17)28-25(33)22-13-23(27-16-26-22)30(14-18-8-9-18)19-6-4-3-5-7-19/h10-13,16,18-19H,3-9,14-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRZYRFKGPRYWAOV-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.29
Rot. Bonds10

About 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid (PubChem CID 59447014) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
PubChem CID59447014
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H33N5O5S/c1-17-12-20(36(34,35)29(2)15-24(31)32)10-11-21(17)28-25(33)22-13-23(27-16-26-22)30(14-18-8-9-18)19-6-4-3-5-7-19/h10-13,16,18-19H,3-9,14-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRZYRFKGPRYWAOV-UHFFFAOYSA-N
XLogP3.29
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid with MolForge

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Related Compounds

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
4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
CID 159682083
6-[cyclohexyl(ethyl)amino]-N-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 70862230
6-[cyclohexyl(cyclopropylmethyl)amino]-N-(1H-indol-4-yl)pyrimidine-4-carboxamide
CID 59446927
4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
CID 59447110
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
CID 59446966
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]-2-methylpropanoate
CID 25182927
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]pyrimidine-4-carboxamide
CID 59446925
4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
CID 159682079
6-[cyclohexyl(methyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide
CID 59446976
N-cyclohexyl-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 55537250

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid (CID 59447014) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid is Cc1cc(S(=O)(=O)N(C)CC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid?
The InChIKey is RZYRFKGPRYWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-17-12-20(36(34,35)29(2)15-24(31)32)10-11-21(17)28-25(33)22-13-23(27-16-26-22)30(14-18-8-9-18)19-6-4-3-5-7-19/h10-13,16,18-19H,3-9,14-15H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid?
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid has a molecular weight of 515.64 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 59447014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).