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

C19H29N9O — CID 176723462

IUPAC2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(OC)c(N2CC(CC#N)(N3CCN(C)CC3)C2)n1
InChIInChI=1S/C19H29N9O/c1-22-11-15(10-21)24-18-23-12-16(29-3)17(25-18)27-13-19(14-27,4-5-20)28-8-6-26(2)7-9-28/h10-12H,4,6-9,13-14,21H2,1-3H3,(H,23,24,25)/b15-10+,22-11+
InChIKeyASRWTLVIUUHYAH-JDPOCHPVSA-N
MW399.50 g/mol
LogP0.12
Rot. Bonds7

About 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

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 (PubChem CID 176723462) has the molecular formula C19H29N9O and a molecular weight of 399.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723462
Molecular FormulaC19H29N9O
Molecular Weight399.50 g/mol
Exact Mass399.25
IUPAC Name2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(OC)c(N2CC(CC#N)(N3CCN(C)CC3)C2)n1
InChIInChI=1S/C19H29N9O/c1-22-11-15(10-21)24-18-23-12-16(29-3)17(25-18)27-13-19(14-27,4-5-20)28-8-6-26(2)7-9-28/h10-12H,4,6-9,13-14,21H2,1-3H3,(H,23,24,25)/b15-10+,22-11+
InChIKeyASRWTLVIUUHYAH-JDPOCHPVSA-N
XLogP0.12
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.12
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-methoxypyrimidin-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-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723793
5-Methoxy-4-(piperazin-1-yl)pyrimidine
CID 10420152
5-Methoxy-4-(3-methylpiperazin-1-yl)pyrimidine
CID 15020545
5-Methoxy-2-methyl-4-piperazin-1-ylpyrimidine
CID 15132535
1-(5-Methoxy-4-pyrimidinyl)-2-methylpiperazine
CID 19081474
5-Methoxy-2-(piperazin-1-YL)pyrimidine
CID 21481058
4-(4-Tert-butylpiperazin-1-yl)-5-methoxypyrimidine
CID 59600438
2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile
CID 158192017
5-Methoxy-4-piperazin-1-ylpyrimidine;hydrochloride
CID 162364979
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxypyrimidine
CID 168122045
5-methoxy-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine
CID 169311932
5-methoxy-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine;hydrochloride
CID 169312229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\N)Nc1ncc(OC)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-methoxypyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is ASRWTLVIUUHYAH-JDPOCHPVSA-N. The full InChI is InChI=1S/C19H29N9O/c1-22-11-15(10-21)24-18-23-12-16(29-3)17(25-18)27-13-19(14-27,4-5-20)28-8-6-26(2)7-9-28/h10-12H,4,6-9,13-14,21H2,1-3H3,(H,23,24,25)/b15-10+,22-11+.
What are the key properties of 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?
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 has a molecular weight of 399.50 g/mol, XLogP of 0.12, 7 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-methoxypyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).