1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C26H33N5O — CID 67250344

IUPAC1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CNc2nccc(-c3cn4c5c(cccc35)CCC4)n2)CC1
InChIInChI=1S/C26H33N5O/c1-26(2,3)24(32)30-14-10-18(11-15-30)16-28-25-27-12-9-22(29-25)21-17-31-13-5-7-19-6-4-8-20(21)23(19)31/h4,6,8-9,12,17-18H,5,7,10-11,13-16H2,1-3H3,(H,27,28,29)
InChIKeyMOBXETOKSILDEV-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.74
Rot. Bonds4

About 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 67250344) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID67250344
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CNc2nccc(-c3cn4c5c(cccc35)CCC4)n2)CC1
InChIInChI=1S/C26H33N5O/c1-26(2,3)24(32)30-14-10-18(11-15-30)16-28-25-27-12-9-22(29-25)21-17-31-13-5-7-19-6-4-8-20(21)23(19)31/h4,6,8-9,12,17-18H,5,7,10-11,13-16H2,1-3H3,(H,27,28,29)
InChIKeyMOBXETOKSILDEV-UHFFFAOYSA-N
XLogP4.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 67250344) is 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CNc2nccc(-c3cn4c5c(cccc35)CCC4)n2)CC1.
What is the InChIKey of 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MOBXETOKSILDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-26(2,3)24(32)30-14-10-18(11-15-30)16-28-25-27-12-9-22(29-25)21-17-31-13-5-7-19-6-4-8-20(21)23(19)31/h4,6,8-9,12,17-18H,5,7,10-11,13-16H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 431.58 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67250344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).