1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea

C31H41N9O2 — CID 67440233

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C31H41N9O2/c1-21(2)32-29-35-28(36-30(37-29)40-26-12-13-27(40)20-42-19-26)23-6-10-25(11-7-23)34-31(41)33-24-8-4-22(5-9-24)18-39-16-14-38(3)15-17-39/h4-11,21,26-27H,12-20H2,1-3H3,(H2,33,34,41)(H,32,35,36,37)
InChIKeyMIMJXXHAIMHJCE-UHFFFAOYSA-N
MW571.73 g/mol
LogP4.12
Rot. Bonds8

About 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67440233) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID67440233
Molecular FormulaC31H41N9O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C31H41N9O2/c1-21(2)32-29-35-28(36-30(37-29)40-26-12-13-27(40)20-42-19-26)23-6-10-25(11-7-23)34-31(41)33-24-8-4-22(5-9-24)18-39-16-14-38(3)15-17-39/h4-11,21,26-27H,12-20H2,1-3H3,(H2,33,34,41)(H,32,35,36,37)
InChIKeyMIMJXXHAIMHJCE-UHFFFAOYSA-N
XLogP4.12
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea (CID 67440233) is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea is CC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is MIMJXXHAIMHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-21(2)32-29-35-28(36-30(37-29)40-26-12-13-27(40)20-42-19-26)23-6-10-25(11-7-23)34-31(41)33-24-8-4-22(5-9-24)18-39-16-14-38(3)15-17-39/h4-11,21,26-27H,12-20H2,1-3H3,(H2,33,34,41)(H,32,35,36,37).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 571.73 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67440233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).