N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C32H41N9O4 — CID 69055080

IUPACN-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C32H41N9O4/c1-21-18-44-17-16-40(21)30-36-28(37-31(38-30)41-26-12-13-27(41)20-45-19-26)22-4-8-24(9-5-22)34-32(43)35-25-10-6-23(7-11-25)29(42)33-14-15-39(2)3/h4-11,21,26-27H,12-20H2,1-3H3,(H,33,42)(H2,34,35,43)
InChIKeyCKBQNLZZMPQJMA-UHFFFAOYSA-N
MW615.74 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 69055080) has the molecular formula C32H41N9O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
PubChem CID69055080
Molecular FormulaC32H41N9O4
Molecular Weight615.74 g/mol
Exact Mass615.33
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C32H41N9O4/c1-21-18-44-17-16-40(21)30-36-28(37-31(38-30)41-26-12-13-27(41)20-45-19-26)22-4-8-24(9-5-22)34-32(43)35-25-10-6-23(7-11-25)29(42)33-14-15-39(2)3/h4-11,21,26-27H,12-20H2,1-3H3,(H,33,42)(H2,34,35,43)
InChIKeyCKBQNLZZMPQJMA-UHFFFAOYSA-N
XLogP3.07
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 69055080) is N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2C3CCC2COC3)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The InChIKey is CKBQNLZZMPQJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4/c1-21-18-44-17-16-40(21)30-36-28(37-31(38-30)41-26-12-13-27(41)20-45-19-26)22-4-8-24(9-5-22)34-32(43)35-25-10-6-23(7-11-25)29(42)33-14-15-39(2)3/h4-11,21,26-27H,12-20H2,1-3H3,(H,33,42)(H2,34,35,43).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 615.74 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 69055080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).