N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine

C27H28N6O4 — CID 134590253

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine
SMILESCOc1cc2ccnc(N3CCN(c4ncc(NCc5ccc6c(c5)OCO6)cn4)CC3)c2cc1OC
InChIInChI=1S/C27H28N6O4/c1-34-23-12-19-5-6-28-26(21(19)13-24(23)35-2)32-7-9-33(10-8-32)27-30-15-20(16-31-27)29-14-18-3-4-22-25(11-18)37-17-36-22/h3-6,11-13,15-16,29H,7-10,14,17H2,1-2H3
InChIKeyVDLXZTRZWRLCMS-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.71
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine (PubChem CID 134590253) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine
PubChem CID134590253
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine
SMILESCOc1cc2ccnc(N3CCN(c4ncc(NCc5ccc6c(c5)OCO6)cn4)CC3)c2cc1OC
InChIInChI=1S/C27H28N6O4/c1-34-23-12-19-5-6-28-26(21(19)13-24(23)35-2)32-7-9-33(10-8-32)27-30-15-20(16-31-27)29-14-18-3-4-22-25(11-18)37-17-36-22/h3-6,11-13,15-16,29H,7-10,14,17H2,1-2H3
InChIKeyVDLXZTRZWRLCMS-UHFFFAOYSA-N
XLogP3.71
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine (CID 134590253) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine is COc1cc2ccnc(N3CCN(c4ncc(NCc5ccc6c(c5)OCO6)cn4)CC3)c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine?
The InChIKey is VDLXZTRZWRLCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-34-23-12-19-5-6-28-26(21(19)13-24(23)35-2)32-7-9-33(10-8-32)27-30-15-20(16-31-27)29-14-18-3-4-22-25(11-18)37-17-36-22/h3-6,11-13,15-16,29H,7-10,14,17H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine has a molecular weight of 500.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]pyrimidin-5-amine is sourced from PubChem (CID 134590253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).