2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile

C21H27N9 — CID 176723728

IUPAC2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C#N)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C21H27N9/c1-25-13-17(11-24)27-19-26-12-16(10-23)18(28-19)29-14-21(15-29,4-7-22)30-8-5-20(2-3-20)6-9-30/h11-13H,2-6,8-9,14-15,24H2,1H3,(H,26,27,28)/b17-11+,25-13+
InChIKeyAZONBYKQBITDRU-SEHOMGNQSA-N
MW405.51 g/mol
LogP1.61
Rot. Bonds6

About 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile

2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 176723728) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID176723728
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C#N)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C21H27N9/c1-25-13-17(11-24)27-19-26-12-16(10-23)18(28-19)29-14-21(15-29,4-7-22)30-8-5-20(2-3-20)6-9-30/h11-13H,2-6,8-9,14-15,24H2,1H3,(H,26,27,28)/b17-11+,25-13+
InChIKeyAZONBYKQBITDRU-SEHOMGNQSA-N
XLogP1.61
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-Amino-2-{[1-(piperidin-1-ylmethyl)cyclopropyl]amino}pyrimidine-5-carbonitrile formate
CID 124213666
2-[1-(2-Chloro-5-methylpyrimidin-4-yl)-3-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)azetidin-3-yl]acetonitrile
CID 166462617
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723509
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723711
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723724
5-[[4-[(Cyclopropylamino)methyl]-4-methylpiperidin-1-yl]methyl]pyrimidin-2-amine
CID 139515841
2-[(2-Methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 144878210
7-(5-Methylpyrimidin-2-yl)-2,7-diazaspiro[3.5]nonane
CID 155357697
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methylpyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
CID 166462620
2-[1-[4-(Azetidin-3-ylmethyl)piperazin-1-yl]cyclopropyl]-5-methylpyrimidine;ethane
CID 171069404
2-[1-[4-(Azetidin-3-ylmethyl)piperazin-1-yl]cyclopropyl]-5-methylpyrimidine
CID 171069405
2-[1-[4-(Azetidin-3-ylmethyl)piperazin-1-yl]cyclopropyl]-5-methylpyrimidine;ethane
CID 171070218

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile (CID 176723728) is 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile is C/N=C/C(=C\N)Nc1ncc(C#N)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1.
What is the InChIKey of 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is AZONBYKQBITDRU-SEHOMGNQSA-N. The full InChI is InChI=1S/C21H27N9/c1-25-13-17(11-24)27-19-26-12-16(10-23)18(28-19)29-14-21(15-29,4-7-22)30-8-5-20(2-3-20)6-9-30/h11-13H,2-6,8-9,14-15,24H2,1H3,(H,26,27,28)/b17-11+,25-13+.
What are the key properties of 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile?
2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-4-[3-(6-azaspiro[2.5]octan-6-yl)-3-(cyanomethyl)azetidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 176723728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).