5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine

C18H20ClN7O2S2 — CID 58169274

IUPAC5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1)N1CCNCC1
InChIInChI=1S/C18H20ClN7O2S2/c19-12-10-21-18(23-17(12)22-15-9-13(24-25-15)11-1-2-11)14-3-4-16(29-14)30(27,28)26-7-5-20-6-8-26/h3-4,9-11,20H,1-2,5-8H2,(H2,21,22,23,24,25)
InChIKeyBYUYZZZGKQESIA-UHFFFAOYSA-N
MW465.99 g/mol
LogP2.80
Rot. Bonds6

About 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine

5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine (PubChem CID 58169274) has the molecular formula C18H20ClN7O2S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine
PubChem CID58169274
Molecular FormulaC18H20ClN7O2S2
Molecular Weight465.99 g/mol
Exact Mass465.08
IUPAC Name5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1)N1CCNCC1
InChIInChI=1S/C18H20ClN7O2S2/c19-12-10-21-18(23-17(12)22-15-9-13(24-25-15)11-1-2-11)14-3-4-16(29-14)30(27,28)26-7-5-20-6-8-26/h3-4,9-11,20H,1-2,5-8H2,(H2,21,22,23,24,25)
InChIKeyBYUYZZZGKQESIA-UHFFFAOYSA-N
XLogP2.80
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine (CID 58169274) is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine is O=S(=O)(c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1)N1CCNCC1.
What is the InChIKey of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine?
The InChIKey is BYUYZZZGKQESIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2S2/c19-12-10-21-18(23-17(12)22-15-9-13(24-25-15)11-1-2-11)14-3-4-16(29-14)30(27,28)26-7-5-20-6-8-26/h3-4,9-11,20H,1-2,5-8H2,(H2,21,22,23,24,25).
What are the key properties of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine?
5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine has a molecular weight of 465.99 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-piperazin-1-ylsulfonylthiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).