2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C18H22ClN7OS — CID 131970133

IUPAC2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCSNCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIInChI=1S/C18H22ClN7OS/c1-28-23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25)
InChIKeyZXRDZQHQVNRTGU-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.04
Rot. Bonds10

About 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 131970133) has the molecular formula C18H22ClN7OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID131970133
Molecular FormulaC18H22ClN7OS
Molecular Weight419.94 g/mol
Exact Mass419.13
IUPAC Name2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCSNCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIInChI=1S/C18H22ClN7OS/c1-28-23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25)
InChIKeyZXRDZQHQVNRTGU-UHFFFAOYSA-N
XLogP3.04
TPSA99.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 131970133) is 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is CSNCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1.
What is the InChIKey of 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is ZXRDZQHQVNRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7OS/c1-28-23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25).
What are the key properties of 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 419.94 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 131970133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).