1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine

C23H31N5 — CID 143590412

IUPAC1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H31N5/c1-3-14-27(15-4-2)20-11-9-19(10-12-20)25-23-24-17-18-13-16-28(22(18)26-23)21-7-5-6-8-21/h9-13,16-17,21H,3-8,14-15H2,1-2H3,(H,24,25,26)
InChIKeyYAAASRRZUTXQRI-UHFFFAOYSA-N
MW377.54 g/mol
LogP5.92
Rot. Bonds8

About 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine

1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine (PubChem CID 143590412) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine
PubChem CID143590412
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC Name1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H31N5/c1-3-14-27(15-4-2)20-11-9-19(10-12-20)25-23-24-17-18-13-16-28(22(18)26-23)21-7-5-6-8-21/h9-13,16-17,21H,3-8,14-15H2,1-2H3,(H,24,25,26)
InChIKeyYAAASRRZUTXQRI-UHFFFAOYSA-N
XLogP5.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 58016039
7-cyclopentyl-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015759
N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 123787806
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea
CID 142078208
2-N-[4-(diethylamino)phenyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901225
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986
7-(2-bicyclo[2.2.1]heptanyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646629
1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
CID 143730565
1-N-phenyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 18669796

Frequently Asked Questions

What is the IUPAC name of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine?
The IUPAC name of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine (CID 143590412) is 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine is CCCN(CCC)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1.
What is the InChIKey of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine?
The InChIKey is YAAASRRZUTXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-3-14-27(15-4-2)20-11-9-19(10-12-20)25-23-24-17-18-13-16-28(22(18)26-23)21-7-5-6-8-21/h9-13,16-17,21H,3-8,14-15H2,1-2H3,(H,24,25,26).
What are the key properties of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine?
1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine has a molecular weight of 377.54 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine is sourced from PubChem (CID 143590412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).