7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine

C20H17ClN4S — CID 71524582

IUPAC7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1c(Sc1ccc(Cl)cc1)cn2Cc1ccccc1
InChIInChI=1S/C20H17ClN4S/c1-13-18-17(26-16-9-7-15(21)8-10-16)12-25(19(18)24-20(22)23-13)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,23,24)
InChIKeyPZCUEYPIJCUVKN-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.17
Rot. Bonds4

About 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine

7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71524582) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71524582
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1c(Sc1ccc(Cl)cc1)cn2Cc1ccccc1
InChIInChI=1S/C20H17ClN4S/c1-13-18-17(26-16-9-7-15(21)8-10-16)12-25(19(18)24-20(22)23-13)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,23,24)
InChIKeyPZCUEYPIJCUVKN-UHFFFAOYSA-N
XLogP5.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine (CID 71524582) is 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc(N)nc2c1c(Sc1ccc(Cl)cc1)cn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PZCUEYPIJCUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-13-18-17(26-16-9-7-15(21)8-10-16)12-25(19(18)24-20(22)23-13)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,23,24).
What are the key properties of 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine?
7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 380.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-(4-chlorophenyl)sulfanyl-4-methylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71524582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).