N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine

C61H55N27 — CID 123774874

About N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 123774874) has the molecular formula C61H55N27 and a molecular weight of 1166.30 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 123774874
• Molecular Formula: C61H55N27
• Molecular Weight: 1166.30 g/mol
• Exact Mass: 1165.51
• IUPAC Name: N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CC(C)n1cc(-c2cccc(Cn3ncc4c(CCn5cc(-c6cccc(Cn7ncc8c(Cn9cc(-c%10cccc(Cn%11ncc%12cnc(Nc%13cn[nH]c%13)nc%12%11)c%10)cn9)nc(Nc9cn[nH]c9)nc87)c6)cn5)nc(Nc5cnn(C)c5)nc43)c2)cn1
• InChI: InChI=1S/C61H55N27/c1-38(2)85-35-48(22-70-85)44-12-6-9-41(17-44)31-87-57-52(28-72-87)54(77-61(80-57)76-51-27-67-82(3)36-51)13-14-83-33-46(20-68-83)42-10-5-8-40(16-42)32-88-58-53(29-73-88)55(78-60(81-58)75-50-25-65-66-26-50)37-84-34-47(21-69-84)43-11-4-7-39(15-43)30-86-56-45(19-71-86)18-62-59(79-56)74-49-23-63-64-24-49/h4-12,15-29,33-36,38H,13-14,30-32,37H2,1-3H3,(H,63,64)(H,65,66)(H,62,74,79)(H,75,78,81)(H,76,77,80)
• InChIKey: RSRQMBZJFPNXEG-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 295.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.30
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 123774874) is N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine is CC(C)n1cc(-c2cccc(Cn3ncc4c(CCn5cc(-c6cccc(Cn7ncc8c(Cn9cc(-c%10cccc(Cn%11ncc%12cnc(Nc%13cn[nH]c%13)nc%12%11)c%10)cn9)nc(Nc9cn[nH]c9)nc87)c6)cn5)nc(Nc5cnn(C)c5)nc43)c2)cn1.

What is the InChIKey of N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is RSRQMBZJFPNXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N27/c1-38(2)85-35-48(22-70-85)44-12-6-9-41(17-44)31-87-57-52(28-72-87)54(77-61(80-57)76-51-27-67-82(3)36-51)13-14-83-33-46(20-68-83)42-10-5-8-40(16-42)32-88-58-53(29-73-88)55(78-60(81-58)75-50-25-65-66-26-50)37-84-34-47(21-69-84)43-11-4-7-39(15-43)30-86-56-45(19-71-86)18-62-59(79-56)74-49-23-63-64-24-49/h4-12,15-29,33-36,38H,13-14,30-32,37H2,1-3H3,(H,63,64)(H,65,66)(H,62,74,79)(H,75,78,81)(H,76,77,80).

What are the key properties of N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine?

N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1166.30 g/mol, XLogP of 9.12, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpyrazol-4-yl)-1-[[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-4-[2-[4-[3-[[6-(1H-pyrazol-4-ylamino)-4-[[4-[3-[[6-(1H-pyrazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]pyrazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 123774874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).