(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol

C19H20BrN5O2 — CID 59764060

IUPAC(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(Nc3ccccn3)cc2)ncc1Br
InChIInChI=1S/C19H20BrN5O2/c1-12(26)13(2)27-18-16(20)11-22-19(25-18)24-15-8-6-14(7-9-15)23-17-5-3-4-10-21-17/h3-13,26H,1-2H3,(H,21,23)(H,22,24,25)/t12-,13-/m1/s1
InChIKeyLYYUQUGYGFZSAL-CHWSQXEVSA-N
MW430.31 g/mol
LogP4.27
Rot. Bonds7

About (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 59764060) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
PubChem CID59764060
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(Nc3ccccn3)cc2)ncc1Br
InChIInChI=1S/C19H20BrN5O2/c1-12(26)13(2)27-18-16(20)11-22-19(25-18)24-15-8-6-14(7-9-15)23-17-5-3-4-10-21-17/h3-13,26H,1-2H3,(H,21,23)(H,22,24,25)/t12-,13-/m1/s1
InChIKeyLYYUQUGYGFZSAL-CHWSQXEVSA-N
XLogP4.27
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol (CID 59764060) is (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(Nc3ccccn3)cc2)ncc1Br.
What is the InChIKey of (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is LYYUQUGYGFZSAL-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-12(26)13(2)27-18-16(20)11-22-19(25-18)24-15-8-6-14(7-9-15)23-17-5-3-4-10-21-17/h3-13,26H,1-2H3,(H,21,23)(H,22,24,25)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 430.31 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 59764060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).