2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol

C19H24N6OS — CID 53477345

IUPAC2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCc1[nH]nc(Nc2ccnc(Nc3cccc(SC(C)(C)CO)c3)n2)c1C
InChIInChI=1S/C19H24N6OS/c1-12-13(2)24-25-17(12)22-16-8-9-20-18(23-16)21-14-6-5-7-15(10-14)27-19(3,4)11-26/h5-10,26H,11H2,1-4H3,(H3,20,21,22,23,24,25)
InChIKeyIFJNRPUCXQDSLX-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.17
Rot. Bonds7

About 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol

2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 53477345) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID53477345
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCc1[nH]nc(Nc2ccnc(Nc3cccc(SC(C)(C)CO)c3)n2)c1C
InChIInChI=1S/C19H24N6OS/c1-12-13(2)24-25-17(12)22-16-8-9-20-18(23-16)21-14-6-5-7-15(10-14)27-19(3,4)11-26/h5-10,26H,11H2,1-4H3,(H3,20,21,22,23,24,25)
InChIKeyIFJNRPUCXQDSLX-UHFFFAOYSA-N
XLogP4.17
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol (CID 53477345) is 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol is Cc1[nH]nc(Nc2ccnc(Nc3cccc(SC(C)(C)CO)c3)n2)c1C.
What is the InChIKey of 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is IFJNRPUCXQDSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-12-13(2)24-25-17(12)22-16-8-9-20-18(23-16)21-14-6-5-7-15(10-14)27-19(3,4)11-26/h5-10,26H,11H2,1-4H3,(H3,20,21,22,23,24,25).
What are the key properties of 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol?
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 384.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 53477345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).