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

C29H41N7O2 — CID 130201322

IUPAC1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCN(C)CC3)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H41N7O2/c1-30-29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-33(2)16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3
InChIKeyQZVOSUXDQSSESM-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.81
Rot. Bonds6

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

1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201322) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201322
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCN(C)CC3)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H41N7O2/c1-30-29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-33(2)16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3
InChIKeyQZVOSUXDQSSESM-UHFFFAOYSA-N
XLogP2.81
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201322) is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-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 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCN(C)CC3)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is QZVOSUXDQSSESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-30-29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-33(2)16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-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 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).