1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one

C20H29N5O2 — CID 146114499

IUPAC1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC2(CN(C)CC2c2ccnc(N3CCOCC3)n2)C1
InChIInChI=1S/C20H29N5O2/c1-3-4-5-18(26)25-14-20(15-25)13-23(2)12-16(20)17-6-7-21-19(22-17)24-8-10-27-11-9-24/h3,6-7,16H,1,4-5,8-15H2,2H3
InChIKeyMDIAULZQGAVYPM-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.14
Rot. Bonds5

About 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one

1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one (PubChem CID 146114499) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one
PubChem CID146114499
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC2(CN(C)CC2c2ccnc(N3CCOCC3)n2)C1
InChIInChI=1S/C20H29N5O2/c1-3-4-5-18(26)25-14-20(15-25)13-23(2)12-16(20)17-6-7-21-19(22-17)24-8-10-27-11-9-24/h3,6-7,16H,1,4-5,8-15H2,2H3
InChIKeyMDIAULZQGAVYPM-UHFFFAOYSA-N
XLogP1.14
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one?
The IUPAC name of 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one (CID 146114499) is 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one?
The canonical SMILES for 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one is C=CCCC(=O)N1CC2(CN(C)CC2c2ccnc(N3CCOCC3)n2)C1.
What is the InChIKey of 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one?
The InChIKey is MDIAULZQGAVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-3-4-5-18(26)25-14-20(15-25)13-23(2)12-16(20)17-6-7-21-19(22-17)24-8-10-27-11-9-24/h3,6-7,16H,1,4-5,8-15H2,2H3.
What are the key properties of 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one?
1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one has a molecular weight of 371.49 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one is sourced from PubChem (CID 146114499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).