(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol

C18H19BrN6O — CID 24949092

IUPAC(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIInChI=1S/C18H19BrN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1
InChIKeyXDAYSURCVISUSU-OAHLLOKOSA-N
MW415.30 g/mol
LogP3.73
Rot. Bonds7

About (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol

(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol (PubChem CID 24949092) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
PubChem CID24949092
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIInChI=1S/C18H19BrN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1
InChIKeyXDAYSURCVISUSU-OAHLLOKOSA-N
XLogP3.73
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol (CID 24949092) is (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol is OC[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The InChIKey is XDAYSURCVISUSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19BrN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1.
What are the key properties of (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
(2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol has a molecular weight of 415.30 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 24949092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).