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

C30H43N7O2 — CID 130201364

IUPAC8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-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)C)CC4)N(CC4(O)CCC4)C3=O)cn2)CC1
InChIInChI=1S/C30H43N7O2/c1-33(2)30(24-8-5-4-6-9-24)14-12-28(13-15-30)22-36(27(38)37(28)23-29(39)10-7-11-29)25-20-31-26(32-21-25)35-18-16-34(3)17-19-35/h4-6,8-9,20-21,39H,7,10-19,22-23H2,1-3H3
InChIKeyKXYBTRGQMWJJDO-UHFFFAOYSA-N
MW533.72 g/mol
LogP3.16
Rot. Bonds6

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

8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201364) has the molecular formula C30H43N7O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201364
Molecular FormulaC30H43N7O2
Molecular Weight533.72 g/mol
Exact Mass533.35
IUPAC Name8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-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)C)CC4)N(CC4(O)CCC4)C3=O)cn2)CC1
InChIInChI=1S/C30H43N7O2/c1-33(2)30(24-8-5-4-6-9-24)14-12-28(13-15-30)22-36(27(38)37(28)23-29(39)10-7-11-29)25-20-31-26(32-21-25)35-18-16-34(3)17-19-35/h4-6,8-9,20-21,39H,7,10-19,22-23H2,1-3H3
InChIKeyKXYBTRGQMWJJDO-UHFFFAOYSA-N
XLogP3.16
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201364) is 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-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-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-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)C)CC4)N(CC4(O)CCC4)C3=O)cn2)CC1.
What is the InChIKey of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KXYBTRGQMWJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O2/c1-33(2)30(24-8-5-4-6-9-24)14-12-28(13-15-30)22-36(27(38)37(28)23-29(39)10-7-11-29)25-20-31-26(32-21-25)35-18-16-34(3)17-19-35/h4-6,8-9,20-21,39H,7,10-19,22-23H2,1-3H3.
What are the key properties of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 533.72 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).