5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C18H20ClN5S — CID 130431691

IUPAC5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)cn2CC1CCNCC1
InChIInChI=1S/C18H20ClN5S/c19-13-2-1-3-14(8-13)25-15-10-24(9-12-4-6-21-7-5-12)18-16(15)17(20)22-11-23-18/h1-3,8,10-12,21H,4-7,9H2,(H2,20,22,23)
InChIKeyDHZOVUBXRCCMBB-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.82
Rot. Bonds4

About 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130431691) has the molecular formula C18H20ClN5S and a molecular weight of 373.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130431691
Molecular FormulaC18H20ClN5S
Molecular Weight373.91 g/mol
Exact Mass373.11
IUPAC Name5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)cn2CC1CCNCC1
InChIInChI=1S/C18H20ClN5S/c19-13-2-1-3-14(8-13)25-15-10-24(9-12-4-6-21-7-5-12)18-16(15)17(20)22-11-23-18/h1-3,8,10-12,21H,4-7,9H2,(H2,20,22,23)
InChIKeyDHZOVUBXRCCMBB-UHFFFAOYSA-N
XLogP3.82
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 130431691) is 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(Sc1cccc(Cl)c1)cn2CC1CCNCC1.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DHZOVUBXRCCMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5S/c19-13-2-1-3-14(8-13)25-15-10-24(9-12-4-6-21-7-5-12)18-16(15)17(20)22-11-23-18/h1-3,8,10-12,21H,4-7,9H2,(H2,20,22,23).
What are the key properties of 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 373.91 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130431691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).