5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C21H28N4O3S — CID 71135257

IUPAC5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIInChI=1S/C21H28N4O3S/c1-15-10-23-21(24-11-15)25-7-5-16(6-8-25)20-9-17(20)13-28-14-18-3-4-19(12-22-18)29(2,26)27/h3-4,10-12,16-17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1
InChIKeySUPLHURKBYBSGQ-FXAWDEMLSA-N
MW416.55 g/mol
LogP2.65
Rot. Bonds7

About 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71135257) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71135257
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIInChI=1S/C21H28N4O3S/c1-15-10-23-21(24-11-15)25-7-5-16(6-8-25)20-9-17(20)13-28-14-18-3-4-19(12-22-18)29(2,26)27/h3-4,10-12,16-17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1
InChIKeySUPLHURKBYBSGQ-FXAWDEMLSA-N
XLogP2.65
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71135257) is 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is Cc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1.
What is the InChIKey of 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is SUPLHURKBYBSGQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-10-23-21(24-11-15)25-7-5-16(6-8-25)20-9-17(20)13-28-14-18-3-4-19(12-22-18)29(2,26)27/h3-4,10-12,16-17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 416.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71135257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).