2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

C16H21N7O — CID 95842844

IUPAC2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC[C@H](c2ccnc(Nc3cnccn3)n2)C1
InChIInChI=1S/C16H21N7O/c1-17-10-15(24)23-8-2-3-12(11-23)13-4-5-20-16(21-13)22-14-9-18-6-7-19-14/h4-7,9,12,17H,2-3,8,10-11H2,1H3,(H,19,20,21,22)/t12-/m0/s1
InChIKeyCXPHLVUDAWJVRZ-LBPRGKRZSA-N
MW327.39 g/mol
LogP0.94
Rot. Bonds5

About 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 95842844) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID95842844
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC[C@H](c2ccnc(Nc3cnccn3)n2)C1
InChIInChI=1S/C16H21N7O/c1-17-10-15(24)23-8-2-3-12(11-23)13-4-5-20-16(21-13)22-14-9-18-6-7-19-14/h4-7,9,12,17H,2-3,8,10-11H2,1H3,(H,19,20,21,22)/t12-/m0/s1
InChIKeyCXPHLVUDAWJVRZ-LBPRGKRZSA-N
XLogP0.94
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842808
2-(methylamino)-1-[(3R)-3-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 124950261
1-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740404
cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110256085
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
2-(methylamino)-1-[(3R)-3-[2-[2-(pyrazin-2-ylamino)-4-pyridinyl]ethyl]piperidin-1-yl]ethanone
CID 95842851
2-(methylamino)-1-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]ethanone
CID 73439357
1-[(3S)-3-[5-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822423
2-(dimethylamino)-1-[3-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110094063
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
phenyl-[4-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110094434

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 95842844) is 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is CNCC(=O)N1CCC[C@H](c2ccnc(Nc3cnccn3)n2)C1.
What is the InChIKey of 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is CXPHLVUDAWJVRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N7O/c1-17-10-15(24)23-8-2-3-12(11-23)13-4-5-20-16(21-13)22-14-9-18-6-7-19-14/h4-7,9,12,17H,2-3,8,10-11H2,1H3,(H,19,20,21,22)/t12-/m0/s1.
What are the key properties of 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 327.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95842844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).