cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone

C21H32FN5O2S — CID 166990243

IUPACcyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone
SMILESCSCN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H32FN5O2S/c1-30-14-25-18-3-2-8-27(20(28)15-4-5-15)19(18)13-29-17-6-9-26(10-7-17)21-23-11-16(22)12-24-21/h11-12,15,17-19,25H,2-10,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyCXTPOEQTFABJJN-OALUTQOASA-N
MW437.59 g/mol
LogP2.28
Rot. Bonds8

About cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone

cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone (PubChem CID 166990243) has the molecular formula C21H32FN5O2S and a molecular weight of 437.59 g/mol. Its IUPAC name is cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone
PubChem CID166990243
Molecular FormulaC21H32FN5O2S
Molecular Weight437.59 g/mol
Exact Mass437.23
IUPAC Namecyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone
SMILESCSCN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H32FN5O2S/c1-30-14-25-18-3-2-8-27(20(28)15-4-5-15)19(18)13-29-17-6-9-26(10-7-17)21-23-11-16(22)12-24-21/h11-12,15,17-19,25H,2-10,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyCXTPOEQTFABJJN-OALUTQOASA-N
XLogP2.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone (CID 166990243) is cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone is CSCN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone?
The InChIKey is CXTPOEQTFABJJN-OALUTQOASA-N. The full InChI is InChI=1S/C21H32FN5O2S/c1-30-14-25-18-3-2-8-27(20(28)15-4-5-15)19(18)13-29-17-6-9-26(10-7-17)21-23-11-16(22)12-24-21/h11-12,15,17-19,25H,2-10,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone?
cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone has a molecular weight of 437.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methylsulfanylmethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 166990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).