2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C42H43F2N17 — CID 122437618

IUPAC2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CCC(F)C4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2ccnc(Nc3ccc(NC4CCNCC4)nc3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C24H26FN9.C18H17FN8/c25-18-6-10-34(15-18)23-16(12-26)11-17(13-30-23)21-5-9-28-24(33-21)32-20-1-2-22(29-14-20)31-19-3-7-27-8-4-19;1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h1-2,5,9,11,13-14,18-19,27H,3-4,6-8,10,15H2,(H,29,31)(H,28,32,33);2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25)
InChIKeyDYRBUBGYDCVNCI-UHFFFAOYSA-N
MW823.92 g/mol
LogP5.70
Rot. Bonds10

About 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 122437618) has the molecular formula C42H43F2N17 and a molecular weight of 823.92 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID122437618
Molecular FormulaC42H43F2N17
Molecular Weight823.92 g/mol
Exact Mass823.39
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CCC(F)C4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2ccnc(Nc3ccc(NC4CCNCC4)nc3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C24H26FN9.C18H17FN8/c25-18-6-10-34(15-18)23-16(12-26)11-17(13-30-23)21-5-9-28-24(33-21)32-20-1-2-22(29-14-20)31-19-3-7-27-8-4-19;1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h1-2,5,9,11,13-14,18-19,27H,3-4,6-8,10,15H2,(H,29,31)(H,28,32,33);2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25)
InChIKeyDYRBUBGYDCVNCI-UHFFFAOYSA-N
XLogP5.70
TPSA210.23 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.92
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 122437618) is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is Cn1cc(Nc2nccc(-c3cnc(N4CCC(F)C4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2ccnc(Nc3ccc(NC4CCNCC4)nc3)n2)cnc1N1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is DYRBUBGYDCVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9.C18H17FN8/c25-18-6-10-34(15-18)23-16(12-26)11-17(13-30-23)21-5-9-28-24(33-21)32-20-1-2-22(29-14-20)31-19-3-7-27-8-4-19;1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h1-2,5,9,11,13-14,18-19,27H,3-4,6-8,10,15H2,(H,29,31)(H,28,32,33);2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 823.92 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile;2-(3-fluoropyrrolidin-1-yl)-5-[2-[[6-(piperidin-4-ylamino)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 122437618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).