5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine

C16H23BrN4 — CID 148972465

IUPAC5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(Br)cn(C3CCCCC3)c2n1
InChIInChI=1S/C16H23BrN4/c1-2-3-9-18-16-19-10-13-14(17)11-21(15(13)20-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyPUDKSTGKDWDHPK-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.91
Rot. Bonds5

About 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine

5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 148972465) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID148972465
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(Br)cn(C3CCCCC3)c2n1
InChIInChI=1S/C16H23BrN4/c1-2-3-9-18-16-19-10-13-14(17)11-21(15(13)20-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyPUDKSTGKDWDHPK-UHFFFAOYSA-N
XLogP4.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367
5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine
CID 118448358
5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 118448364
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
4-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583351
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 142512704
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435
2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 142517752
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68584492

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine (CID 148972465) is 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(Br)cn(C3CCCCC3)c2n1.
What is the InChIKey of 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PUDKSTGKDWDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-2-3-9-18-16-19-10-13-14(17)11-21(15(13)20-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine?
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 351.29 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 148972465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).