1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine

C36H32ClN7O — CID 138724492

IUPAC1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
SMILESC=N/C=C(\C=C/C)c1ccnc(Nc2cc(NCOCc3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)ccc2C)n1
InChIInChI=1S/C36H32ClN7O/c1-4-5-28(20-39-3)33-16-17-40-36(43-33)44-34-19-30(14-6-24(34)2)42-23-45-22-26-9-7-25(8-10-26)11-15-31-32-18-29(37)13-12-27(32)21-41-35(31)38/h4-10,12-14,16-21,42H,3,22-23H2,1-2H3,(H2,38,41)(H,40,43,44)/b5-4-,28-20+
InChIKeyPORGTZXOWUAHLA-KIIHARPVSA-N
MW614.15 g/mol
LogP7.92
Rot. Bonds10

About 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine

1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 138724492) has the molecular formula C36H32ClN7O and a molecular weight of 614.15 g/mol. Its IUPAC name is 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID138724492
Molecular FormulaC36H32ClN7O
Molecular Weight614.15 g/mol
Exact Mass613.24
IUPAC Name1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
SMILESC=N/C=C(\C=C/C)c1ccnc(Nc2cc(NCOCc3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)ccc2C)n1
InChIInChI=1S/C36H32ClN7O/c1-4-5-28(20-39-3)33-16-17-40-36(43-33)44-34-19-30(14-6-24(34)2)42-23-45-22-26-9-7-25(8-10-26)11-15-31-32-18-29(37)13-12-27(32)21-41-35(31)38/h4-10,12-14,16-21,42H,3,22-23H2,1-2H3,(H2,38,41)(H,40,43,44)/b5-4-,28-20+
InChIKeyPORGTZXOWUAHLA-KIIHARPVSA-N
XLogP7.92
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine (CID 138724492) is 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine is C=N/C=C(\C=C/C)c1ccnc(Nc2cc(NCOCc3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)ccc2C)n1.
What is the InChIKey of 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is PORGTZXOWUAHLA-KIIHARPVSA-N. The full InChI is InChI=1S/C36H32ClN7O/c1-4-5-28(20-39-3)33-16-17-40-36(43-33)44-34-19-30(14-6-24(34)2)42-23-45-22-26-9-7-25(8-10-26)11-15-31-32-18-29(37)13-12-27(32)21-41-35(31)38/h4-10,12-14,16-21,42H,3,22-23H2,1-2H3,(H2,38,41)(H,40,43,44)/b5-4-,28-20+.
What are the key properties of 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?
1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 614.15 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 138724492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).