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

C28H29F3N8 — CID 25019988

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

2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25019988) has the molecular formula C28H29F3N8 and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25019988
• Molecular Formula: C28H29F3N8
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cc2)CC1
• InChI: InChI=1S/C28H29F3N8/c1-17(2)38-8-10-39(11-9-38)22-6-4-19(5-7-22)18(3)36-27-35-14-20(13-32)25(37-27)24-16-34-26-23(24)12-21(15-33-26)28(29,30)31/h4-7,12,14-18H,8-11H2,1-3H3,(H,33,34)(H,35,36,37)/t18-/m1/s1
• InChIKey: DTZPLUYKYGOBNV-GOSISDBHSA-N
• XLogP: 5.61
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25019988) is 2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cc2)CC1.

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

The InChIKey is DTZPLUYKYGOBNV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F3N8/c1-17(2)38-8-10-39(11-9-38)22-6-4-19(5-7-22)18(3)36-27-35-14-20(13-32)25(37-27)24-16-34-26-23(24)12-21(15-33-26)28(29,30)31/h4-7,12,14-18H,8-11H2,1-3H3,(H,33,34)(H,35,36,37)/t18-/m1/s1.

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

2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 534.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).