4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C29H36N8O4 — CID 46866605

IUPAC4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C29H36N8O4/c1-19-17-40-15-13-36(19)27-32-25(33-28(34-27)37-14-16-41-18-20(37)2)21-5-9-23(10-6-21)30-29(39)31-24-11-7-22(8-12-24)26(38)35(3)4/h5-12,19-20H,13-18H2,1-4H3,(H2,30,31,39)/t19-,20-/m1/s1
InChIKeyFTGGQWUZBZJPHS-WOJBJXKFSA-N
MW560.66 g/mol
LogP3.33
Rot. Bonds6

About 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 46866605) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID46866605
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C29H36N8O4/c1-19-17-40-15-13-36(19)27-32-25(33-28(34-27)37-14-16-41-18-20(37)2)21-5-9-23(10-6-21)30-29(39)31-24-11-7-22(8-12-24)26(38)35(3)4/h5-12,19-20H,13-18H2,1-4H3,(H2,30,31,39)/t19-,20-/m1/s1
InChIKeyFTGGQWUZBZJPHS-WOJBJXKFSA-N
XLogP3.33
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 46866605) is 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is FTGGQWUZBZJPHS-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-19-17-40-15-13-36(19)27-32-25(33-28(34-27)37-14-16-41-18-20(37)2)21-5-9-23(10-6-21)30-29(39)31-24-11-7-22(8-12-24)26(38)35(3)4/h5-12,19-20H,13-18H2,1-4H3,(H2,30,31,39)/t19-,20-/m1/s1.
What are the key properties of 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 560.66 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 46866605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).