2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one

C22H35N5O — CID 170612949

IUPAC2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2(CC(N3CCN(c4cnc(C(C)C)nc4)C[C@@H]3C)C2)C1
InChIInChI=1S/C22H35N5O/c1-15(2)20-23-10-19(11-24-20)25-6-7-27(17(5)12-25)18-8-22(9-18)13-26(14-22)21(28)16(3)4/h10-11,15-18H,6-9,12-14H2,1-5H3/t17-/m0/s1
InChIKeyHOFBDGZMVLGRDY-KRWDZBQOSA-N
MW385.56 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one

2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one (PubChem CID 170612949) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
PubChem CID170612949
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2(CC(N3CCN(c4cnc(C(C)C)nc4)C[C@@H]3C)C2)C1
InChIInChI=1S/C22H35N5O/c1-15(2)20-23-10-19(11-24-20)25-6-7-27(17(5)12-25)18-8-22(9-18)13-26(14-22)21(28)16(3)4/h10-11,15-18H,6-9,12-14H2,1-5H3/t17-/m0/s1
InChIKeyHOFBDGZMVLGRDY-KRWDZBQOSA-N
XLogP2.76
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one (CID 170612949) is 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one is CC(C)C(=O)N1CC2(CC(N3CCN(c4cnc(C(C)C)nc4)C[C@@H]3C)C2)C1.
What is the InChIKey of 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one?
The InChIKey is HOFBDGZMVLGRDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H35N5O/c1-15(2)20-23-10-19(11-24-20)25-6-7-27(17(5)12-25)18-8-22(9-18)13-26(14-22)21(28)16(3)4/h10-11,15-18H,6-9,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one?
2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one has a molecular weight of 385.56 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one is sourced from PubChem (CID 170612949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).