1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C30H39N9O3 — CID 46884591

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C30H39N9O3/c1-21-20-42-18-15-39(21)29-35-27(34-28(36-29)23-9-16-41-17-10-23)22-3-5-24(6-4-22)32-30(40)33-25-7-8-26(31-19-25)38-13-11-37(2)12-14-38/h3-8,19,21,23H,9-18,20H2,1-2H3,(H2,32,33,40)/t21-/m1/s1
InChIKeyDZZPVIOERIZDNA-OAQYLSRUSA-N
MW573.70 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 46884591) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
PubChem CID46884591
Molecular FormulaC30H39N9O3
Molecular Weight573.70 g/mol
Exact Mass573.32
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C30H39N9O3/c1-21-20-42-18-15-39(21)29-35-27(34-28(36-29)23-9-16-41-17-10-23)22-3-5-24(6-4-22)32-30(40)33-25-7-8-26(31-19-25)38-13-11-37(2)12-14-38/h3-8,19,21,23H,9-18,20H2,1-2H3,(H2,32,33,40)/t21-/m1/s1
InChIKeyDZZPVIOERIZDNA-OAQYLSRUSA-N
XLogP3.45
TPSA120.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 46884591) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1.
What is the InChIKey of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The InChIKey is DZZPVIOERIZDNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-21-20-42-18-15-39(21)29-35-27(34-28(36-29)23-9-16-41-17-10-23)22-3-5-24(6-4-22)32-30(40)33-25-7-8-26(31-19-25)38-13-11-37(2)12-14-38/h3-8,19,21,23H,9-18,20H2,1-2H3,(H2,32,33,40)/t21-/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 573.70 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 46884591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).