2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H21ClN4 — CID 110430988

IUPAC2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCCNc1nc(-c2cccc(Cl)c2)nc2[nH]c(C)cc12
InChIInChI=1S/C18H21ClN4/c1-3-4-5-9-20-17-15-10-12(2)21-18(15)23-16(22-17)13-7-6-8-14(19)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyOODVRFNIHCNLJP-UHFFFAOYSA-N
MW328.85 g/mol
LogP5.19
Rot. Bonds6

About 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110430988) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110430988
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC Name2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCCNc1nc(-c2cccc(Cl)c2)nc2[nH]c(C)cc12
InChIInChI=1S/C18H21ClN4/c1-3-4-5-9-20-17-15-10-12(2)21-18(15)23-16(22-17)13-7-6-8-14(19)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyOODVRFNIHCNLJP-UHFFFAOYSA-N
XLogP5.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.85
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 110431195
2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10215487
N-butan-2-yl-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430829
2-(3-chlorophenyl)-N,N-diethyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430830
2-(3-chlorophenyl)-6-methyl-N-(oxolan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431147
N-(3-methoxypropyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430658
4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine
CID 158427682
N-(2-methoxyethyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430534
5-bromo-2-(3-chlorophenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 66304892
N-(5-chloro-2-methylphenyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431209
2-amino-6-(2,6-dichlorophenyl)-4-(pentylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 118289621
5-bromo-6-tert-butyl-2-(3-chlorophenyl)-N-ethylpyrimidin-4-amine
CID 66307616

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 110430988) is 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCCCNc1nc(-c2cccc(Cl)c2)nc2[nH]c(C)cc12.
What is the InChIKey of 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OODVRFNIHCNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4/c1-3-4-5-9-20-17-15-10-12(2)21-18(15)23-16(22-17)13-7-6-8-14(19)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 328.85 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110430988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).