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

C21H30N8 — CID 166462620

IUPAC2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(C)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C21H30N8/c1-16-12-25-19(26-17(11-23)13-24-2)27-18(16)28-14-21(15-28,5-8-22)29-9-6-20(3-4-20)7-10-29/h11-13H,3-7,9-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-13+
InChIKeyXZQILAOYKDIQBF-FEEBCVKLSA-N
MW394.53 g/mol
LogP2.05
Rot. Bonds6

About 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

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 (PubChem CID 166462620) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166462620
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(C)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C21H30N8/c1-16-12-25-19(26-17(11-23)13-24-2)27-18(16)28-14-21(15-28,5-8-22)29-9-6-20(3-4-20)7-10-29/h11-13H,3-7,9-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-13+
InChIKeyXZQILAOYKDIQBF-FEEBCVKLSA-N
XLogP2.05
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylpyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile 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
N-[[(7S)-6-azaspiro[2.5]octan-7-yl]methyl]-5-methylpyrimidin-2-amine
CID 117922874
N-(6-azaspiro[2.5]octan-7-ylmethyl)-5-methylpyrimidin-2-amine
CID 117922875
5-methyl-2-N-(3-methylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 132009255
5-methyl-2-N-(4-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 132009629
N-cyclopropyl-1-[3-ethyl-1-(pyrimidin-2-ylmethyl)azetidin-3-yl]piperidin-4-amine
CID 139456254
5-[[4-[(Cyclopropylamino)methyl]-4-methylpiperidin-1-yl]methyl]pyrimidin-2-amine
CID 139515841
2-[(2-Chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane;ethane
CID 144878185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\N)Nc1ncc(C)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1.
What is the InChIKey of 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?
The InChIKey is XZQILAOYKDIQBF-FEEBCVKLSA-N. The full InChI is InChI=1S/C21H30N8/c1-16-12-25-19(26-17(11-23)13-24-2)27-18(16)28-14-21(15-28,5-8-22)29-9-6-20(3-4-20)7-10-29/h11-13H,3-7,9-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-13+.
What are the key properties of 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?
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 has a molecular weight of 394.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 166462620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).