2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine

C72H79BrN18 — CID 158340132

IUPAC2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Br.Cc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C36H39N9.C27H32BrN5.C9H8N4/c1-24-20-25(11-12-30(24)42-35-39-17-13-31(43-35)26-8-7-16-38-23-26)22-40-34-29(21-37)33(28-9-5-6-10-32(28)41-34)45-18-14-27(15-19-45)44-36(2,3)4;1-18-15-19(9-10-23(18)28)17-30-26-22(16-29)25(21-7-5-6-8-24(21)31-26)33-13-11-20(12-14-33)32-27(2,3)4;10-9-12-5-3-8(13-9)7-2-1-4-11-6-7/h5-13,16-17,20,23,27,44H,14-15,18-19,22H2,1-4H3,(H,40,41)(H,39,42,43);5-10,15,20,32H,11-14,17H2,1-4H3,(H,30,31);1-6H,(H2,10,12,13)
InChIKeyGRBDNKDJHWERKW-UHFFFAOYSA-N
MW1276.45 g/mol
LogP14.25
Rot. Bonds14

About 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine

2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 158340132) has the molecular formula C72H79BrN18 and a molecular weight of 1276.45 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine
PubChem CID158340132
Molecular FormulaC72H79BrN18
Molecular Weight1276.45 g/mol
Exact Mass1274.59
IUPAC Name2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Br.Cc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C36H39N9.C27H32BrN5.C9H8N4/c1-24-20-25(11-12-30(24)42-35-39-17-13-31(43-35)26-8-7-16-38-23-26)22-40-34-29(21-37)33(28-9-5-6-10-32(28)41-34)45-18-14-27(15-19-45)44-36(2,3)4;1-18-15-19(9-10-23(18)28)17-30-26-22(16-29)25(21-7-5-6-8-24(21)31-26)33-13-11-20(12-14-33)32-27(2,3)4;10-9-12-5-3-8(13-9)7-2-1-4-11-6-7/h5-13,16-17,20,23,27,44H,14-15,18-19,22H2,1-4H3,(H,40,41)(H,39,42,43);5-10,15,20,32H,11-14,17H2,1-4H3,(H,30,31);1-6H,(H2,10,12,13)
InChIKeyGRBDNKDJHWERKW-UHFFFAOYSA-N
XLogP14.25
TPSA243.35 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.45
LogP ≤ 514.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine (CID 158340132) is 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine is Cc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Br.Cc1cc(CNc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is GRBDNKDJHWERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9.C27H32BrN5.C9H8N4/c1-24-20-25(11-12-30(24)42-35-39-17-13-31(43-35)26-8-7-16-38-23-26)22-40-34-29(21-37)33(28-9-5-6-10-32(28)41-34)45-18-14-27(15-19-45)44-36(2,3)4;1-18-15-19(9-10-23(18)28)17-30-26-22(16-29)25(21-7-5-6-8-24(21)31-26)33-13-11-20(12-14-33)32-27(2,3)4;10-9-12-5-3-8(13-9)7-2-1-4-11-6-7/h5-13,16-17,20,23,27,44H,14-15,18-19,22H2,1-4H3,(H,40,41)(H,39,42,43);5-10,15,20,32H,11-14,17H2,1-4H3,(H,30,31);1-6H,(H2,10,12,13).
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine?
2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 1276.45 g/mol, XLogP of 14.25, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylamino]-4-[4-(tert-butylamino)piperidin-1-yl]quinoline-3-carbonitrile;4-[4-(tert-butylamino)piperidin-1-yl]-2-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylamino]quinoline-3-carbonitrile;4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 158340132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).