8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C29H41N7O2 — CID 130201273

IUPAC8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN1CCN(c2ncc(N3CC4(CCC(c5ccccc5)(N(C)CC5CCOC5)CC4)NC3=O)cn2)CC1
InChIInChI=1S/C29H41N7O2/c1-33-13-15-35(16-14-33)26-30-18-25(19-31-26)36-22-28(32-27(36)37)9-11-29(12-10-28,24-6-4-3-5-7-24)34(2)20-23-8-17-38-21-23/h3-7,18-19,23H,8-17,20-22H2,1-2H3,(H,32,37)
InChIKeyYPLPWBKLYQWANT-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.93
Rot. Bonds6

About 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201273) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201273
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN1CCN(c2ncc(N3CC4(CCC(c5ccccc5)(N(C)CC5CCOC5)CC4)NC3=O)cn2)CC1
InChIInChI=1S/C29H41N7O2/c1-33-13-15-35(16-14-33)26-30-18-25(19-31-26)36-22-28(32-27(36)37)9-11-29(12-10-28,24-6-4-3-5-7-24)34(2)20-23-8-17-38-21-23/h3-7,18-19,23H,8-17,20-22H2,1-2H3,(H,32,37)
InChIKeyYPLPWBKLYQWANT-UHFFFAOYSA-N
XLogP2.93
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201273) is 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN1CCN(c2ncc(N3CC4(CCC(c5ccccc5)(N(C)CC5CCOC5)CC4)NC3=O)cn2)CC1.
What is the InChIKey of 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is YPLPWBKLYQWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-33-13-15-35(16-14-33)26-30-18-25(19-31-26)36-22-28(32-27(36)37)9-11-29(12-10-28,24-6-4-3-5-7-24)34(2)20-23-8-17-38-21-23/h3-7,18-19,23H,8-17,20-22H2,1-2H3,(H,32,37).
What are the key properties of 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 519.69 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[methyl(oxolan-3-ylmethyl)amino]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).