2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile

C20H28ClN9O — CID 176723520

IUPAC2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN(C)C4(COC4)C3)C2)n1
InChIInChI=1S/C20H28ClN9O/c1-24-8-15(7-23)26-18-25-9-16(21)17(27-18)29-10-19(11-29,3-4-22)30-6-5-28(2)20(12-30)13-31-14-20/h7-9H,3,5-6,10-14,23H2,1-2H3,(H,25,26,27)/b15-7+,24-8+
InChIKeyZWOHCWWTDFNTSB-ZKXJQZANSA-N
MW445.96 g/mol
LogP0.53
Rot. Bonds6

About 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile

2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723520) has the molecular formula C20H28ClN9O and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
PubChem CID176723520
Molecular FormulaC20H28ClN9O
Molecular Weight445.96 g/mol
Exact Mass445.21
IUPAC Name2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN(C)C4(COC4)C3)C2)n1
InChIInChI=1S/C20H28ClN9O/c1-24-8-15(7-23)26-18-25-9-16(21)17(27-18)29-10-19(11-29,3-4-22)30-6-5-28(2)20(12-30)13-31-14-20/h7-9H,3,5-6,10-14,23H2,1-2H3,(H,25,26,27)/b15-7+,24-8+
InChIKeyZWOHCWWTDFNTSB-ZKXJQZANSA-N
XLogP0.53
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723793
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723462
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723541
2-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723546
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723666
2-[1-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723771
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
CID 176723847

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile (CID 176723520) is 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN(C)C4(COC4)C3)C2)n1.
What is the InChIKey of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?
The InChIKey is ZWOHCWWTDFNTSB-ZKXJQZANSA-N. The full InChI is InChI=1S/C20H28ClN9O/c1-24-8-15(7-23)26-18-25-9-16(21)17(27-18)29-10-19(11-29,3-4-22)30-6-5-28(2)20(12-30)13-31-14-20/h7-9H,3,5-6,10-14,23H2,1-2H3,(H,25,26,27)/b15-7+,24-8+.
What are the key properties of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile has a molecular weight of 445.96 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).