2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

C19H27N9O — CID 176723784

IUPAC2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1
InChIInChI=1S/C19H27N9O/c1-25-6-8-28(9-7-25)19(4-5-20)13-27(14-19)17-16(29-3)11-21-18(24-17)23-15-10-22-26(2)12-15/h10-12H,4,6-9,13-14H2,1-3H3,(H,21,23,24)
InChIKeyZUQMHOCRUMHGMF-UHFFFAOYSA-N
MW397.49 g/mol
LogP0.68
Rot. Bonds6

About 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723784) has the molecular formula C19H27N9O and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
PubChem CID176723784
Molecular FormulaC19H27N9O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1
InChIInChI=1S/C19H27N9O/c1-25-6-8-28(9-7-25)19(4-5-20)13-27(14-19)17-16(29-3)11-21-18(24-17)23-15-10-22-26(2)12-15/h10-12H,4,6-9,13-14H2,1-3H3,(H,21,23,24)
InChIKeyZUQMHOCRUMHGMF-UHFFFAOYSA-N
XLogP0.68
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
2-[1-[5-Fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723548
2-[1-[5-Fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723780
N-(1-ethylpyrazol-4-yl)-5-methoxypyrimidin-2-amine
CID 114600370
5-methoxy-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 114600371
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
2-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723481
2-[1-[5-Methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
CID 176723482
2-[3-[4-(2-Methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723483
2-[3-[4-(Cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723501
2-[3-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723572
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723592

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile (CID 176723784) is 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile is COc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1.
What is the InChIKey of 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is ZUQMHOCRUMHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O/c1-25-6-8-28(9-7-25)19(4-5-20)13-27(14-19)17-16(29-3)11-21-18(24-17)23-15-10-22-26(2)12-15/h10-12H,4,6-9,13-14H2,1-3H3,(H,21,23,24).
What are the key properties of 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile has a molecular weight of 397.49 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).