3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one

C29H36N8O — CID 138595641

IUPAC3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN1CCN(c2ccc(Nc3nccc(N4C(=O)N(Cc5ccccc5)CC45CCCCC5)n3)nc2)CC1
InChIInChI=1S/C29H36N8O/c1-34-16-18-35(19-17-34)24-10-11-25(31-20-24)32-27-30-15-12-26(33-27)37-28(38)36(21-23-8-4-2-5-9-23)22-29(37)13-6-3-7-14-29/h2,4-5,8-12,15,20H,3,6-7,13-14,16-19,21-22H2,1H3,(H,30,31,32,33)
InChIKeyKAJDQFDBXWMHBD-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.51
Rot. Bonds6

About 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one

3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 138595641) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID138595641
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN1CCN(c2ccc(Nc3nccc(N4C(=O)N(Cc5ccccc5)CC45CCCCC5)n3)nc2)CC1
InChIInChI=1S/C29H36N8O/c1-34-16-18-35(19-17-34)24-10-11-25(31-20-24)32-27-30-15-12-26(33-27)37-28(38)36(21-23-8-4-2-5-9-23)22-29(37)13-6-3-7-14-29/h2,4-5,8-12,15,20H,3,6-7,13-14,16-19,21-22H2,1H3,(H,30,31,32,33)
InChIKeyKAJDQFDBXWMHBD-UHFFFAOYSA-N
XLogP4.51
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 138595641) is 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one is CN1CCN(c2ccc(Nc3nccc(N4C(=O)N(Cc5ccccc5)CC45CCCCC5)n3)nc2)CC1.
What is the InChIKey of 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KAJDQFDBXWMHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-34-16-18-35(19-17-34)24-10-11-25(31-20-24)32-27-30-15-12-26(33-27)37-28(38)36(21-23-8-4-2-5-9-23)22-29(37)13-6-3-7-14-29/h2,4-5,8-12,15,20H,3,6-7,13-14,16-19,21-22H2,1H3,(H,30,31,32,33).
What are the key properties of 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one?
3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 512.66 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 138595641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).