1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one

C23H32N8O — CID 138595618

IUPAC1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one
SMILESCN1CCN(c2ccc(Nc3nccc(N4CC(=O)NCC45CCCCC5)n3)nc2)CC1
InChIInChI=1S/C23H32N8O/c1-29-11-13-30(14-12-29)18-5-6-19(25-15-18)27-22-24-10-7-20(28-22)31-16-21(32)26-17-23(31)8-3-2-4-9-23/h5-7,10,15H,2-4,8-9,11-14,16-17H2,1H3,(H,26,32)(H,24,25,27,28)
InChIKeyWYBDIAZRTPZHAJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one

1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one (PubChem CID 138595618) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one
PubChem CID138595618
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC Name1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one
SMILESCN1CCN(c2ccc(Nc3nccc(N4CC(=O)NCC45CCCCC5)n3)nc2)CC1
InChIInChI=1S/C23H32N8O/c1-29-11-13-30(14-12-29)18-5-6-19(25-15-18)27-22-24-10-7-20(28-22)31-16-21(32)26-17-23(31)8-3-2-4-9-23/h5-7,10,15H,2-4,8-9,11-14,16-17H2,1H3,(H,26,32)(H,24,25,27,28)
InChIKeyWYBDIAZRTPZHAJ-UHFFFAOYSA-N
XLogP2.01
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one (CID 138595618) is 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one is CN1CCN(c2ccc(Nc3nccc(N4CC(=O)NCC45CCCCC5)n3)nc2)CC1.
What is the InChIKey of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one?
The InChIKey is WYBDIAZRTPZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-29-11-13-30(14-12-29)18-5-6-19(25-15-18)27-22-24-10-7-20(28-22)31-16-21(32)26-17-23(31)8-3-2-4-9-23/h5-7,10,15H,2-4,8-9,11-14,16-17H2,1H3,(H,26,32)(H,24,25,27,28).
What are the key properties of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one?
1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one has a molecular weight of 436.56 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,4-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 138595618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).