2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C26H25F3N8 — CID 59414336

About 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414336) has the molecular formula C26H25F3N8 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 59414336
• Molecular Formula: C26H25F3N8
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC2CCN(C)C2)cc1
• InChI: InChI=1S/C26H25F3N8/c1-15(16-3-5-19(6-4-16)35-20-7-8-37(2)14-20)34-25-33-11-17(10-30)23(36-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29/h3-6,9,11-13,15,20,35H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,36)/t15-,20?/m1/s1
• InChIKey: UDMUVBZGHAMZJP-IWPPFLRJSA-N
• XLogP: 5.20
• TPSA: 105.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414336) is 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC2CCN(C)C2)cc1.

What is the InChIKey of 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is UDMUVBZGHAMZJP-IWPPFLRJSA-N. The full InChI is InChI=1S/C26H25F3N8/c1-15(16-3-5-19(6-4-16)35-20-7-8-37(2)14-20)34-25-33-11-17(10-30)23(36-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29/h3-6,9,11-13,15,20,35H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,36)/t15-,20?/m1/s1.

What are the key properties of 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 506.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).