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

C20H24BrN7OS — CID 59764066

IUPAC(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3nccc(N(C)C)n3)cc2)ncc1Br
InChIInChI=1S/C20H24BrN7OS/c1-12(29)13(2)30-18-16(21)11-23-20(27-18)25-15-7-5-14(6-8-15)24-19-22-10-9-17(26-19)28(3)4/h5-13,29H,1-4H3,(H,22,24,26)(H,23,25,27)/t12-,13-/m1/s1
InChIKeyWLVKLGPFIAVTPL-CHWSQXEVSA-N
MW490.43 g/mol
LogP4.44
Rot. Bonds8

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

(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol (PubChem CID 59764066) has the molecular formula C20H24BrN7OS and a molecular weight of 490.43 g/mol. Its IUPAC name is (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
PubChem CID59764066
Molecular FormulaC20H24BrN7OS
Molecular Weight490.43 g/mol
Exact Mass489.09
IUPAC Name(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3nccc(N(C)C)n3)cc2)ncc1Br
InChIInChI=1S/C20H24BrN7OS/c1-12(29)13(2)30-18-16(21)11-23-20(27-18)25-15-7-5-14(6-8-15)24-19-22-10-9-17(26-19)28(3)4/h5-13,29H,1-4H3,(H,22,24,26)(H,23,25,27)/t12-,13-/m1/s1
InChIKeyWLVKLGPFIAVTPL-CHWSQXEVSA-N
XLogP4.44
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
CID 59764128
(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764060
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanylbutan-2-ol
CID 107772950
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772815
1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 21300395
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The IUPAC name of (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol (CID 59764066) is (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The canonical SMILES for (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol is C[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3nccc(N(C)C)n3)cc2)ncc1Br.
What is the InChIKey of (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The InChIKey is WLVKLGPFIAVTPL-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24BrN7OS/c1-12(29)13(2)30-18-16(21)11-23-20(27-18)25-15-7-5-14(6-8-15)24-19-22-10-9-17(26-19)28(3)4/h5-13,29H,1-4H3,(H,22,24,26)(H,23,25,27)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol has a molecular weight of 490.43 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 59764066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).