(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol

C16H16FN5OS — CID 58169323

IUPAC(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC[C@H](O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H16FN5OS/c1-8(23)12-4-5-13(24-12)16-18-7-10(17)15(20-16)19-14-6-11(21-22-14)9-2-3-9/h4-9,23H,2-3H2,1H3,(H2,18,19,20,21,22)/t8-/m0/s1
InChIKeyFODGACWQYUIXMK-QMMMGPOBSA-N
MW345.40 g/mol
LogP3.74
Rot. Bonds5

About (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol (PubChem CID 58169323) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol
PubChem CID58169323
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC[C@H](O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H16FN5OS/c1-8(23)12-4-5-13(24-12)16-18-7-10(17)15(20-16)19-14-6-11(21-22-14)9-2-3-9/h4-9,23H,2-3H2,1H3,(H2,18,19,20,21,22)/t8-/m0/s1
InChIKeyFODGACWQYUIXMK-QMMMGPOBSA-N
XLogP3.74
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol (CID 58169323) is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol is C[C@H](O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol?
The InChIKey is FODGACWQYUIXMK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-8(23)12-4-5-13(24-12)16-18-7-10(17)15(20-16)19-14-6-11(21-22-14)9-2-3-9/h4-9,23H,2-3H2,1H3,(H2,18,19,20,21,22)/t8-/m0/s1.
What are the key properties of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol?
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol has a molecular weight of 345.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 58169323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).