6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C23H23Cl2N5 — CID 155462211

IUPAC6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2cc(Cl)c(Nc3ncc(Cl)c(N4CCC5=C4CC=CC=C5)n3)cc2C1
InChIInChI=1S/C23H23Cl2N5/c1-29-9-7-16-11-18(24)20(12-17(16)14-29)27-23-26-13-19(25)22(28-23)30-10-8-15-5-3-2-4-6-21(15)30/h2-5,11-13H,6-10,14H2,1H3,(H,26,27,28)
InChIKeyKXVSFUBVHXDJLQ-UHFFFAOYSA-N
MW440.38 g/mol
LogP5.50
Rot. Bonds3

About 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 155462211) has the molecular formula C23H23Cl2N5 and a molecular weight of 440.38 g/mol. Its IUPAC name is 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID155462211
Molecular FormulaC23H23Cl2N5
Molecular Weight440.38 g/mol
Exact Mass439.13
IUPAC Name6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2cc(Cl)c(Nc3ncc(Cl)c(N4CCC5=C4CC=CC=C5)n3)cc2C1
InChIInChI=1S/C23H23Cl2N5/c1-29-9-7-16-11-18(24)20(12-17(16)14-29)27-23-26-13-19(25)22(28-23)30-10-8-15-5-3-2-4-6-21(15)30/h2-5,11-13H,6-10,14H2,1H3,(H,26,27,28)
InChIKeyKXVSFUBVHXDJLQ-UHFFFAOYSA-N
XLogP5.50
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 155462211) is 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is CN1CCc2cc(Cl)c(Nc3ncc(Cl)c(N4CCC5=C4CC=CC=C5)n3)cc2C1.
What is the InChIKey of 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is KXVSFUBVHXDJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5/c1-29-9-7-16-11-18(24)20(12-17(16)14-29)27-23-26-13-19(25)22(28-23)30-10-8-15-5-3-2-4-6-21(15)30/h2-5,11-13H,6-10,14H2,1H3,(H,26,27,28).
What are the key properties of 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 440.38 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-chloro-4-(3,8-dihydro-2H-cyclohepta[b]pyrrol-1-yl)pyrimidin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 155462211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).