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

C23H35N9O2 — CID 176723483

IUPAC2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOCCN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(CCOC)c4)ncc3C)C2)CC1
InChIInChI=1S/C23H35N9O2/c1-19-14-25-22(27-20-15-26-32(16-20)11-13-34-3)28-21(19)30-17-23(18-30,4-5-24)31-8-6-29(7-9-31)10-12-33-2/h14-16H,4,6-13,17-18H2,1-3H3,(H,25,27,28)
InChIKeyCEOPIQJAEPWKRU-UHFFFAOYSA-N
MW469.59 g/mol
LogP1.11
Rot. Bonds11

About 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

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 (PubChem CID 176723483) has the molecular formula C23H35N9O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723483
Molecular FormulaC23H35N9O2
Molecular Weight469.59 g/mol
Exact Mass469.29
IUPAC Name2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOCCN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(CCOC)c4)ncc3C)C2)CC1
InChIInChI=1S/C23H35N9O2/c1-19-14-25-22(27-20-15-26-32(16-20)11-13-34-3)28-21(19)30-17-23(18-30,4-5-24)31-8-6-29(7-9-31)10-12-33-2/h14-16H,4,6-13,17-18H2,1-3H3,(H,25,27,28)
InChIKeyCEOPIQJAEPWKRU-UHFFFAOYSA-N
XLogP1.11
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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
US10463675, Example 84
CID 118878299
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664508
4-N-methyl-2-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281524
4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134263397
2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 166462636
5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine
CID 171778600
2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171778604
2-[3-(7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 171839477
2-[3-(4-Fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723459
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-[3-[(3-Fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(CCOC)c4)ncc3C)C2)CC1.
What is the InChIKey of 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?
The InChIKey is CEOPIQJAEPWKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N9O2/c1-19-14-25-22(27-20-15-26-32(16-20)11-13-34-3)28-21(19)30-17-23(18-30,4-5-24)31-8-6-29(7-9-31)10-12-33-2/h14-16H,4,6-13,17-18H2,1-3H3,(H,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 469.59 g/mol, XLogP of 1.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176723483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).