1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol

C17H19N5O2S — CID 50943955

IUPAC1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol
SMILESCc1cnc(-c2ccc(C(O)CO)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H19N5O2S/c1-9-7-18-17(14-5-4-13(25-14)12(24)8-23)20-16(9)19-15-6-11(21-22-15)10-2-3-10/h4-7,10,12,23-24H,2-3,8H2,1H3,(H2,18,19,20,21,22)
InChIKeyHXFSZWNZZORLKT-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.88
Rot. Bonds6

About 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol (PubChem CID 50943955) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol
PubChem CID50943955
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol
SMILESCc1cnc(-c2ccc(C(O)CO)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H19N5O2S/c1-9-7-18-17(14-5-4-13(25-14)12(24)8-23)20-16(9)19-15-6-11(21-22-15)10-2-3-10/h4-7,10,12,23-24H,2-3,8H2,1H3,(H2,18,19,20,21,22)
InChIKeyHXFSZWNZZORLKT-UHFFFAOYSA-N
XLogP2.88
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol (CID 50943955) is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol is Cc1cnc(-c2ccc(C(O)CO)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol?
The InChIKey is HXFSZWNZZORLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-9-7-18-17(14-5-4-13(25-14)12(24)8-23)20-16(9)19-15-6-11(21-22-15)10-2-3-10/h4-7,10,12,23-24H,2-3,8H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol?
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol has a molecular weight of 357.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol is sourced from PubChem (CID 50943955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).