5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C20H23N9O — CID 71450379

IUPAC5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIInChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m0/s1
InChIKeyAQNABTLMNVINSV-AWEZNQCLSA-N
MW405.47 g/mol
LogP2.01
Rot. Bonds6

About 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 71450379) has the molecular formula C20H23N9O and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID71450379
Molecular FormulaC20H23N9O
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIInChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m0/s1
InChIKeyAQNABTLMNVINSV-AWEZNQCLSA-N
XLogP2.01
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Cct244747
CID 54758482
5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 71452202
5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 71454007
5-[[4-methoxy-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 71459414
5-[[4-(Methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134508144
Chk1-IN-3
CID 138454800
5-[[4-(Methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
CID 155517225
5-[[5-(1-methylpyrazol-4-yl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 162670790
5-[[5-(1-methylpyrazol-4-yl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 42610918
3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 71450436
5-[[4-methoxy-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3R)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 71452203
5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3R)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 71454008

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 71450379) is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1.
What is the InChIKey of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is AQNABTLMNVINSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m0/s1.
What are the key properties of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 405.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-3-[(3S)-1-methylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 71450379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).