2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

C21H31N9 — CID 176723733

IUPAC2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN(C)CC3)C2)n1
InChIInChI=1S/C21H31N9/c1-24-12-17(11-23)26-20-25-13-18(16-3-4-16)19(27-20)29-14-21(15-29,5-6-22)30-9-7-28(2)8-10-30/h11-13,16H,3-5,7-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-12+
InChIKeyQTCGNWITGYOPHH-KLLNZUQLSA-N
MW409.54 g/mol
LogP0.99
Rot. Bonds7

About 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723733) has the molecular formula C21H31N9 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
PubChem CID176723733
Molecular FormulaC21H31N9
Molecular Weight409.54 g/mol
Exact Mass409.27
IUPAC Name2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN(C)CC3)C2)n1
InChIInChI=1S/C21H31N9/c1-24-12-17(11-23)26-20-25-13-18(16-3-4-16)19(27-20)29-14-21(15-29,5-6-22)30-9-7-28(2)8-10-30/h11-13,16H,3-5,7-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-12+
InChIKeyQTCGNWITGYOPHH-KLLNZUQLSA-N
XLogP0.99
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-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
5-cyclopropyl-2-N-methyl-2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 54437952
1-(5-Cyclopropylpyrimidin-2-yl)piperidin-4-amine
CID 68211440
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-pyrimidin-5-ylpyrimidine-2,4-diamine
CID 68624550
5-(3-Piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68860725
2-(1-piperazinyl)-5-propylPyrimidine
CID 103278309
5-Cyclopropyl-2-(piperazin-1-yl)pyrimidine
CID 117224204
5-(1-Methylpiperidin-4-yl)-2-piperazin-1-ylpyrimidin-4-amine
CID 122625379
5-Cyclopropyl-4-piperazin-1-ylpyrimidin-2-amine
CID 150002479
N'-(2-chloro-5-cyclopropylpyrimidin-4-yl)-N-[2-(methylamino)ethyl]propane-1,3-diamine
CID 155299185
Ethane;2-(2-methylpiperazin-1-yl)-5-(2-methylpropyl)pyrimidine
CID 155742303
4-N-butyl-5-[3-(4-tert-butylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 156415308

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile (CID 176723733) is 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-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-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN(C)CC3)C2)n1.
What is the InChIKey of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is QTCGNWITGYOPHH-KLLNZUQLSA-N. The full InChI is InChI=1S/C21H31N9/c1-24-12-17(11-23)26-20-25-13-18(16-3-4-16)19(27-20)29-14-21(15-29,5-6-22)30-9-7-28(2)8-10-30/h11-13,16H,3-5,7-10,14-15,23H2,1-2H3,(H,25,26,27)/b17-11+,24-12+.
What are the key properties of 2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile has a molecular weight of 409.54 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).