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

C65H64N20O2 — CID 146647538

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

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 146647538) has the molecular formula C65H64N20O2 and a molecular weight of 1157.36 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• PubChem CID: 146647538
• Molecular Formula: C65H64N20O2
• Molecular Weight: 1157.36 g/mol
• Exact Mass: 1156.55
• IUPAC Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• SMILES: O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3cc(N(c4ncc(-c5cn(CC(=O)N6CCc7n[nH]nc7C6)nc5CN5CCc6ccccc65)cn4)C4Cc5ccccc5C4)ccc3C2)n1)N1CCc2n[nH]nc2C1
• InChI: InChI=1S/C65H64N20O2/c86-62(81-21-17-55-59(37-81)73-77-71-55)39-83-33-53(48-28-66-64(67-29-48)70-50-23-42-8-1-2-9-43(42)24-50)57(75-83)35-79-19-15-46-25-51(14-13-47(46)32-79)85(52-26-44-10-3-4-11-45(44)27-52)65-68-30-49(31-69-65)54-34-84(40-63(87)82-22-18-56-60(38-82)74-78-72-56)76-58(54)36-80-20-16-41-7-5-6-12-61(41)80/h1-14,25,28-31,33-34,50,52H,15-24,26-27,32,35-40H2,(H,66,67,70)(H,71,73,77)(H,72,74,78)
• InChIKey: WHAQLIVQLRUKPF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 232.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.36
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 146647538) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

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

The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3cc(N(c4ncc(-c5cn(CC(=O)N6CCc7n[nH]nc7C6)nc5CN5CCc6ccccc65)cn4)C4Cc5ccccc5C4)ccc3C2)n1)N1CCc2n[nH]nc2C1.

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

The InChIKey is WHAQLIVQLRUKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64N20O2/c86-62(81-21-17-55-59(37-81)73-77-71-55)39-83-33-53(48-28-66-64(67-29-48)70-50-23-42-8-1-2-9-43(42)24-50)57(75-83)35-79-19-15-46-25-51(14-13-47(46)32-79)85(52-26-44-10-3-4-11-45(44)27-52)65-68-30-49(31-69-65)54-34-84(40-63(87)82-22-18-56-60(38-82)74-78-72-56)76-58(54)36-80-20-16-41-7-5-6-12-61(41)80/h1-14,25,28-31,33-34,50,52H,15-24,26-27,32,35-40H2,(H,66,67,70)(H,71,73,77)(H,72,74,78).

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

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 1157.36 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[[6-[2,3-dihydro-1H-inden-2-yl-[5-[3-(2,3-dihydroindol-1-ylmethyl)-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 146647538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).