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

C22H30N4O3S — CID 71135255

IUPAC5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIInChI=1S/C22H30N4O3S/c1-3-16-11-24-22(25-12-16)26-8-6-17(7-9-26)21-10-18(21)14-29-15-19-4-5-20(13-23-19)30(2,27)28/h4-5,11-13,17-18,21H,3,6-10,14-15H2,1-2H3/t18-,21+/m0/s1
InChIKeyMMNJPFFPWCCWMU-GHTZIAJQSA-N
MW430.57 g/mol
LogP2.91
Rot. Bonds8

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

5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71135255) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71135255
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIInChI=1S/C22H30N4O3S/c1-3-16-11-24-22(25-12-16)26-8-6-17(7-9-26)21-10-18(21)14-29-15-19-4-5-20(13-23-19)30(2,27)28/h4-5,11-13,17-18,21H,3,6-10,14-15H2,1-2H3/t18-,21+/m0/s1
InChIKeyMMNJPFFPWCCWMU-GHTZIAJQSA-N
XLogP2.91
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71135255) is 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is MMNJPFFPWCCWMU-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-3-16-11-24-22(25-12-16)26-8-6-17(7-9-26)21-10-18(21)14-29-15-19-4-5-20(13-23-19)30(2,27)28/h4-5,11-13,17-18,21H,3,6-10,14-15H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 430.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71135255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).