2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H20ClN7 — CID 89143351

IUPAC2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC/N=C/c1ccc(Nc2nc(NC3CCC3)c3c(Cl)c[nH]c3n2)cc1N
InChIInChI=1S/C18H20ClN7/c1-21-8-10-5-6-12(7-14(10)20)24-18-25-16-15(13(19)9-22-16)17(26-18)23-11-3-2-4-11/h5-9,11H,2-4,20H2,1H3,(H3,22,23,24,25,26)/b21-8+
InChIKeyUNKWDMMZUSOOJJ-ODCIPOBUSA-N
MW369.86 g/mol
LogP3.95
Rot. Bonds5

About 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 89143351) has the molecular formula C18H20ClN7 and a molecular weight of 369.86 g/mol. Its IUPAC name is 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID89143351
Molecular FormulaC18H20ClN7
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Name2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC/N=C/c1ccc(Nc2nc(NC3CCC3)c3c(Cl)c[nH]c3n2)cc1N
InChIInChI=1S/C18H20ClN7/c1-21-8-10-5-6-12(7-14(10)20)24-18-25-16-15(13(19)9-22-16)17(26-18)23-11-3-2-4-11/h5-9,11H,2-4,20H2,1H3,(H3,22,23,24,25,26)/b21-8+
InChIKeyUNKWDMMZUSOOJJ-ODCIPOBUSA-N
XLogP3.95
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 89143351) is 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C/N=C/c1ccc(Nc2nc(NC3CCC3)c3c(Cl)c[nH]c3n2)cc1N.
What is the InChIKey of 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is UNKWDMMZUSOOJJ-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H20ClN7/c1-21-8-10-5-6-12(7-14(10)20)24-18-25-16-15(13(19)9-22-16)17(26-18)23-11-3-2-4-11/h5-9,11H,2-4,20H2,1H3,(H3,22,23,24,25,26)/b21-8+.
What are the key properties of 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 369.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 89143351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).