(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol

C16H16ClN5OS — CID 50943608

IUPAC(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H16ClN5OS/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-/m1/s1
InChIKeyIGRLYGFCUJHGSC-MRVPVSSYSA-N
MW361.86 g/mol
LogP4.26
Rot. Bonds5

About (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol

(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol (PubChem CID 50943608) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol
PubChem CID50943608
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H16ClN5OS/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-/m1/s1
InChIKeyIGRLYGFCUJHGSC-MRVPVSSYSA-N
XLogP4.26
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol (CID 50943608) is (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol is C[C@@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol?
The InChIKey is IGRLYGFCUJHGSC-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/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-/m1/s1.
What are the key properties of (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol?
(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol has a molecular weight of 361.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 50943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).