2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

C87H101N33O3 — CID 146648419

About 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 146648419) has the molecular formula C87H101N33O3 and a molecular weight of 1656.99 g/mol. Its IUPAC name is 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• PubChem CID: 146648419
• Molecular Formula: C87H101N33O3
• Molecular Weight: 1656.99 g/mol
• Exact Mass: 1655.88
• IUPAC Name: 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• SMILES: CCN1CCN(Cc2nn(CC(=O)N3CCc4[nH]nnc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1N(c1ncc(-c2cn(CC(=O)N3CCc4[nH]nnc4C3)nc2CN2CCNCC(N(c3ncc(-c4cn(CC(=O)N5CCc6[nH]nnc6C5)nc4CN4CCNCC4)cn3)C3Cc4ccccc4C3)C2)cn1)C1Cc2ccccc2C1
• InChI: InChI=1S/C87H101N33O3/c1-2-112-28-27-111(48-77-69(43-117(105-77)54-83(122)114-22-16-73-79(50-114)101-107-98-73)62-35-90-85(91-36-62)96-65-29-56-9-3-4-10-57(56)30-65)52-81(112)120(67-33-60-13-7-8-14-61(60)34-67)87-94-39-64(40-95-87)71-45-118(55-84(123)115-23-17-74-80(51-115)102-108-99-74)104-76(71)47-110-26-20-89-41-68(42-110)119(66-31-58-11-5-6-12-59(58)32-66)86-92-37-63(38-93-86)70-44-116(103-75(70)46-109-24-18-88-19-25-109)53-82(121)113-21-15-72-78(49-113)100-106-97-72/h3-14,35-40,43-45,65-68,81,88-89H,2,15-34,41-42,46-55H2,1H3,(H,90,91,96)(H,97,100,106)(H,98,101,107)(H,99,102,108)
• InChIKey: SCJKYNINMJQHMF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 371.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.99
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The IUPAC name of 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 146648419) is 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is CCN1CCN(Cc2nn(CC(=O)N3CCc4[nH]nnc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1N(c1ncc(-c2cn(CC(=O)N3CCc4[nH]nnc4C3)nc2CN2CCNCC(N(c3ncc(-c4cn(CC(=O)N5CCc6[nH]nnc6C5)nc4CN4CCNCC4)cn3)C3Cc4ccccc4C3)C2)cn1)C1Cc2ccccc2C1.

What is the InChIKey of 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The InChIKey is SCJKYNINMJQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H101N33O3/c1-2-112-28-27-111(48-77-69(43-117(105-77)54-83(122)114-22-16-73-79(50-114)101-107-98-73)62-35-90-85(91-36-62)96-65-29-56-9-3-4-10-57(56)30-65)52-81(112)120(67-33-60-13-7-8-14-61(60)34-67)87-94-39-64(40-95-87)71-45-118(55-84(123)115-23-17-74-80(51-115)102-108-99-74)104-76(71)47-110-26-20-89-41-68(42-110)119(66-31-58-11-5-6-12-59(58)32-66)86-92-37-63(38-93-86)70-44-116(103-75(70)46-109-24-18-88-19-25-109)53-82(121)113-21-15-72-78(49-113)100-106-97-72/h3-14,35-40,43-45,65-68,81,88-89H,2,15-34,41-42,46-55H2,1H3,(H,90,91,96)(H,97,100,106)(H,98,101,107)(H,99,102,108).

What are the key properties of 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 1656.99 g/mol, XLogP of 3.33, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2,3-dihydro-1H-inden-2-yl-[1-[[4-[2-[2,3-dihydro-1H-inden-2-yl-[4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-ethylpiperazin-2-yl]amino]pyrimidin-5-yl]-1-[2-oxo-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1,4-diazepan-6-yl]amino]pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]-1-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 146648419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).