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

C20H21N5O2S — CID 58169423

IUPAC1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol
SMILESC#Cc1cnc(-c2ccc(C(O)CCCO)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5O2S/c1-2-12-11-21-20(17-8-7-16(28-17)15(27)4-3-9-26)23-19(12)22-18-10-14(24-25-18)13-5-6-13/h1,7-8,10-11,13,15,26-27H,3-6,9H2,(H2,21,22,23,24,25)
InChIKeyDNGWWSJWFPKNGS-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.34
Rot. Bonds8

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

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol (PubChem CID 58169423) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol.

Molecular Properties

Compound Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol
PubChem CID58169423
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol
SMILESC#Cc1cnc(-c2ccc(C(O)CCCO)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5O2S/c1-2-12-11-21-20(17-8-7-16(28-17)15(27)4-3-9-26)23-19(12)22-18-10-14(24-25-18)13-5-6-13/h1,7-8,10-11,13,15,26-27H,3-6,9H2,(H2,21,22,23,24,25)
InChIKeyDNGWWSJWFPKNGS-UHFFFAOYSA-N
XLogP3.34
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol?
The IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol (CID 58169423) is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol.
What is the SMILES notation for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol?
The canonical SMILES for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol is C#Cc1cnc(-c2ccc(C(O)CCCO)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol?
The InChIKey is DNGWWSJWFPKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-12-11-21-20(17-8-7-16(28-17)15(27)4-3-9-26)23-19(12)22-18-10-14(24-25-18)13-5-6-13/h1,7-8,10-11,13,15,26-27H,3-6,9H2,(H2,21,22,23,24,25).
What are the key properties of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol?
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol has a molecular weight of 395.49 g/mol, XLogP of 3.34, 8 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-ethynylpyrimidin-2-yl]thiophen-2-yl]butane-1,4-diol is sourced from PubChem (CID 58169423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).