2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine

C21H37FN6O5S — CID 155054487

IUPAC2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine
SMILESCC(C)OC(O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H37FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,21,25,29H,6-10,13H2,1-5H3/t15-,18+,19+,21?/m1/s1
InChIKeyOQXJUPVAPCZLQK-FEAIKRNRSA-N
MW504.63 g/mol
LogP0.53
Rot. Bonds10

About 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine

2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine (PubChem CID 155054487) has the molecular formula C21H37FN6O5S and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine
PubChem CID155054487
Molecular FormulaC21H37FN6O5S
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine
SMILESCC(C)OC(O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H37FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,21,25,29H,6-10,13H2,1-5H3/t15-,18+,19+,21?/m1/s1
InChIKeyOQXJUPVAPCZLQK-FEAIKRNRSA-N
XLogP0.53
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine (CID 155054487) is 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine is CC(C)OC(O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is OQXJUPVAPCZLQK-FEAIKRNRSA-N. The full InChI is InChI=1S/C21H37FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,21,25,29H,6-10,13H2,1-5H3/t15-,18+,19+,21?/m1/s1.
What are the key properties of 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine?
2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 504.63 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,3S,5R)-3-(dimethylsulfamoylamino)-1-[hydroxy(propan-2-yloxy)methyl]-5-methylpyrrolidin-2-yl]methoxy]piperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 155054487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).