N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide

C35H35N5O4 — CID 164611850

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccco5)n4)c3)cc1)CC2
InChIInChI=1S/C35H35N5O4/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)31-5-4-18-44-31)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-32(42-2)33(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39)
InChIKeyILTUYACVLLCREC-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.66
Rot. Bonds10

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 164611850) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID164611850
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccco5)n4)c3)cc1)CC2
InChIInChI=1S/C35H35N5O4/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)31-5-4-18-44-31)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-32(42-2)33(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39)
InChIKeyILTUYACVLLCREC-UHFFFAOYSA-N
XLogP6.66
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 164611850) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccco5)n4)c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is ILTUYACVLLCREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)31-5-4-18-44-31)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-32(42-2)33(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 589.70 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 164611850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).