(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol

C17H24BrN5O3S — CID 59674025

IUPAC(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1
InChIInChI=1S/C17H24BrN5O3S/c1-4-27(19,25)13-7-5-12(6-8-13)21-17-20-9-14(18)16(23-17)22-15(10-26-3)11(2)24/h5-9,11,15,19,24H,4,10H2,1-3H3,(H2,20,21,22,23)/t11-,15-,27?/m1/s1
InChIKeyJWOJZWRKDLDOEO-KOAHPMOKSA-N
MW458.38 g/mol
LogP3.22
Rot. Bonds9

About (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol

(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol (PubChem CID 59674025) has the molecular formula C17H24BrN5O3S and a molecular weight of 458.38 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol
PubChem CID59674025
Molecular FormulaC17H24BrN5O3S
Molecular Weight458.38 g/mol
Exact Mass457.08
IUPAC Name(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1
InChIInChI=1S/C17H24BrN5O3S/c1-4-27(19,25)13-7-5-12(6-8-13)21-17-20-9-14(18)16(23-17)22-15(10-26-3)11(2)24/h5-9,11,15,19,24H,4,10H2,1-3H3,(H2,20,21,22,23)/t11-,15-,27?/m1/s1
InChIKeyJWOJZWRKDLDOEO-KOAHPMOKSA-N
XLogP3.22
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol (CID 59674025) is (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol is [H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The InChIKey is JWOJZWRKDLDOEO-KOAHPMOKSA-N. The full InChI is InChI=1S/C17H24BrN5O3S/c1-4-27(19,25)13-7-5-12(6-8-13)21-17-20-9-14(18)16(23-17)22-15(10-26-3)11(2)24/h5-9,11,15,19,24H,4,10H2,1-3H3,(H2,20,21,22,23)/t11-,15-,27?/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol has a molecular weight of 458.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol is sourced from PubChem (CID 59674025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).