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

C20H25ClN4O3S — CID 53235534

IUPAC5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H25ClN4O3S/c1-29(26,27)17-2-3-19(22-13-17)28-9-6-15-10-18(15)14-4-7-25(8-5-14)20-23-11-16(21)12-24-20/h2-3,11-15,18H,4-10H2,1H3/t15-,18-/m1/s1
InChIKeyXFJBGINZIMNZBW-CRAIPNDOSA-N
MW436.97 g/mol
LogP3.25
Rot. Bonds7

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

5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 53235534) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID53235534
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H25ClN4O3S/c1-29(26,27)17-2-3-19(22-13-17)28-9-6-15-10-18(15)14-4-7-25(8-5-14)20-23-11-16(21)12-24-20/h2-3,11-15,18H,4-10H2,1H3/t15-,18-/m1/s1
InChIKeyXFJBGINZIMNZBW-CRAIPNDOSA-N
XLogP3.25
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 53235534) is 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.
What is the InChIKey of 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is XFJBGINZIMNZBW-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-29(26,27)17-2-3-19(22-13-17)28-9-6-15-10-18(15)14-4-7-25(8-5-14)20-23-11-16(21)12-24-20/h2-3,11-15,18H,4-10H2,1H3/t15-,18-/m1/s1.
What are the key properties of 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 436.97 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 53235534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).