2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C21H27ClN6 — CID 139423272

IUPAC2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C21H27ClN6/c1-13(2)28-11-10-16-19(24-15-7-5-6-14(22)12-15)26-21(27-20(16)28)25-18-9-4-3-8-17(18)23/h5-7,10-13,17-18H,3-4,8-9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeySWXYGAMAJLYIMH-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.09
Rot. Bonds5

About 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 139423272) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID139423272
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C21H27ClN6/c1-13(2)28-11-10-16-19(24-15-7-5-6-14(22)12-15)26-21(27-20(16)28)25-18-9-4-3-8-17(18)23/h5-7,10-13,17-18H,3-4,8-9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeySWXYGAMAJLYIMH-UHFFFAOYSA-N
XLogP5.09
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 139423272) is 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc21.
What is the InChIKey of 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SWXYGAMAJLYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-13(2)28-11-10-16-19(24-15-7-5-6-14(22)12-15)26-21(27-20(16)28)25-18-9-4-3-8-17(18)23/h5-7,10-13,17-18H,3-4,8-9,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 398.94 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 139423272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).