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

C20H27ClN8 — CID 176723847

IUPAC2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C20H27ClN8/c1-24-11-15(10-23)26-18-25-12-16(21)17(27-18)28-13-20(14-28,4-7-22)29-8-5-19(2-3-19)6-9-29/h10-12H,2-6,8-9,13-14,23H2,1H3,(H,25,26,27)/b15-10+,24-11+
InChIKeyWMMWCBUKVKRHBF-FMGBSETESA-N
MW414.95 g/mol
LogP2.39
Rot. Bonds6

About 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

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 (PubChem CID 176723847) has the molecular formula C20H27ClN8 and a molecular weight of 414.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723847
Molecular FormulaC20H27ClN8
Molecular Weight414.95 g/mol
Exact Mass414.20
IUPAC Name2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCC4(CC3)CC4)C2)n1
InChIInChI=1S/C20H27ClN8/c1-24-11-15(10-23)26-18-25-12-16(21)17(27-18)28-13-20(14-28,4-7-22)29-8-5-19(2-3-19)6-9-29/h10-12H,2-6,8-9,13-14,23H2,1H3,(H,25,26,27)/b15-10+,24-11+
InChIKeyWMMWCBUKVKRHBF-FMGBSETESA-N
XLogP2.39
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.95
LogP ≤ 52.39
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-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

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
N-buta-1,3-dien-2-yl-5-chloro-2-[2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-amine
CID 156292440
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-[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
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-(6-Azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723646
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723705
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
5-chloro-4-(4,4-diethylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80811514
5-chloro-4-(4,4-dimethylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80823168
5-chloro-4-(4,4-dimethylpiperidin-1-yl)-N-ethylpyrimidin-2-amine
CID 80824273
5-chloro-N-ethyl-4-(4-ethyl-4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 80830681

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-(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-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile (CID 176723847) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\N)Nc1ncc(Cl)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-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile?
The InChIKey is WMMWCBUKVKRHBF-FMGBSETESA-N. The full InChI is InChI=1S/C20H27ClN8/c1-24-11-15(10-23)26-18-25-12-16(21)17(27-18)28-13-20(14-28,4-7-22)29-8-5-19(2-3-19)6-9-29/h10-12H,2-6,8-9,13-14,23H2,1H3,(H,25,26,27)/b15-10+,24-11+.
What are the key properties of 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?
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 has a molecular weight of 414.95 g/mol, XLogP of 2.39, 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-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).