1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol

C16H23N7O — CID 50972994

IUPAC1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol
SMILESCNc1ncc(CN(C)c2nccc(N3CCCC(O)C3)n2)cn1
InChIInChI=1S/C16H23N7O/c1-17-15-19-8-12(9-20-15)10-22(2)16-18-6-5-14(21-16)23-7-3-4-13(24)11-23/h5-6,8-9,13,24H,3-4,7,10-11H2,1-2H3,(H,17,19,20)
InChIKeySOZODDSBNXGAEO-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.91
Rot. Bonds5

About 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol

1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 50972994) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID50972994
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol
SMILESCNc1ncc(CN(C)c2nccc(N3CCCC(O)C3)n2)cn1
InChIInChI=1S/C16H23N7O/c1-17-15-19-8-12(9-20-15)10-22(2)16-18-6-5-14(21-16)23-7-3-4-13(24)11-23/h5-6,8-9,13,24H,3-4,7,10-11H2,1-2H3,(H,17,19,20)
InChIKeySOZODDSBNXGAEO-UHFFFAOYSA-N
XLogP0.91
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol (CID 50972994) is 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol is CNc1ncc(CN(C)c2nccc(N3CCCC(O)C3)n2)cn1.
What is the InChIKey of 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is SOZODDSBNXGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-17-15-19-8-12(9-20-15)10-22(2)16-18-6-5-14(21-16)23-7-3-4-13(24)11-23/h5-6,8-9,13,24H,3-4,7,10-11H2,1-2H3,(H,17,19,20).
What are the key properties of 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol?
1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 329.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 50972994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).