(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol

C19H28N5O4S+ — CID 144802566

IUPAC(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CC[C@H](O)C2)[nH+]1
InChIInChI=1S/C19H27N5O4S/c1-12(2)28-19-22-17(16(20)18(23-19)24-9-8-14(25)11-24)21-10-13-6-4-5-7-15(13)29(3,26)27/h4-7,12,14,25H,8-11,20H2,1-3H3,(H,21,22,23)/p+1/t14-/m0/s1
InChIKeySELPTETWBIEDEX-AWEZNQCLSA-O
MW422.53 g/mol
LogP0.85
Rot. Bonds7

About (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol

(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol (PubChem CID 144802566) has the molecular formula C19H28N5O4S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol
PubChem CID144802566
Molecular FormulaC19H28N5O4S+
Molecular Weight422.53 g/mol
Exact Mass422.19
IUPAC Name(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CC[C@H](O)C2)[nH+]1
InChIInChI=1S/C19H27N5O4S/c1-12(2)28-19-22-17(16(20)18(23-19)24-9-8-14(25)11-24)21-10-13-6-4-5-7-15(13)29(3,26)27/h4-7,12,14,25H,8-11,20H2,1-3H3,(H,21,22,23)/p+1/t14-/m0/s1
InChIKeySELPTETWBIEDEX-AWEZNQCLSA-O
XLogP0.85
TPSA131.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-4-yl]pyrrolidin-3-ol
CID 123259958
N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
CID 163727955
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
1-[3-[(propan-2-ylamino)methyl]quinolin-2-yl]pyrrolidin-3-ol
CID 62941726
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
(3R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-ol
CID 50968139
(3S)-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-ol
CID 104892918
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
1-[6-(propan-2-yloxymethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 164738532
N-cyclopropyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]benzenesulfonamide
CID 104892772
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol (CID 144802566) is (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol is CC(C)Oc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CC[C@H](O)C2)[nH+]1.
What is the InChIKey of (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol?
The InChIKey is SELPTETWBIEDEX-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H27N5O4S/c1-12(2)28-19-22-17(16(20)18(23-19)24-9-8-14(25)11-24)21-10-13-6-4-5-7-15(13)29(3,26)27/h4-7,12,14,25H,8-11,20H2,1-3H3,(H,21,22,23)/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol?
(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol has a molecular weight of 422.53 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 144802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).