2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine

C18H26N6O3S — CID 71062992

IUPAC2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine
SMILESCOc1ncccc1Nc1ncc(N)c(NC2CCC(CS(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H26N6O3S/c1-27-17-15(4-3-9-20-17)23-18-21-10-14(19)16(24-18)22-13-7-5-12(6-8-13)11-28(2,25)26/h3-4,9-10,12-13H,5-8,11,19H2,1-2H3,(H2,21,22,23,24)
InChIKeyDMJSJKHTEQRADQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.22
Rot. Bonds7

About 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine

2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine (PubChem CID 71062992) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine
PubChem CID71062992
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine
SMILESCOc1ncccc1Nc1ncc(N)c(NC2CCC(CS(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H26N6O3S/c1-27-17-15(4-3-9-20-17)23-18-21-10-14(19)16(24-18)22-13-7-5-12(6-8-13)11-28(2,25)26/h3-4,9-10,12-13H,5-8,11,19H2,1-2H3,(H2,21,22,23,24)
InChIKeyDMJSJKHTEQRADQ-UHFFFAOYSA-N
XLogP2.22
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine (CID 71062992) is 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine is COc1ncccc1Nc1ncc(N)c(NC2CCC(CS(C)(=O)=O)CC2)n1.
What is the InChIKey of 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine?
The InChIKey is DMJSJKHTEQRADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-27-17-15(4-3-9-20-17)23-18-21-10-14(19)16(24-18)22-13-7-5-12(6-8-13)11-28(2,25)26/h3-4,9-10,12-13H,5-8,11,19H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine?
2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine has a molecular weight of 406.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 71062992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).