N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C46H62N16O — CID 146659339

About N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146659339) has the molecular formula C46H62N16O and a molecular weight of 855.11 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 146659339
• Molecular Formula: C46H62N16O
• Molecular Weight: 855.11 g/mol
• Exact Mass: 854.53
• IUPAC Name: N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OCC1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc(-c4cccc(C[C@@H]5CN(c6nc(Nc7cc(C(C)(C)C)[nH]n7)c7cc[nH]c7n6)CCN5)c4)[nH]c3n2)CCN1
• InChI: InChI=1S/C46H62N16O/c1-44(2,3)34-22-36(59-57-34)51-39-31-13-14-49-38(31)53-42(54-39)61-17-15-47-29(24-61)20-27-11-10-12-28(19-27)33-21-32-40(50-33)55-43(62-18-16-48-30(25-62)26-63-46(7,8)9)56-41(32)52-37-23-35(58-60-37)45(4,5)6/h10-14,19,21-23,29-30,47-48H,15-18,20,24-26H2,1-9H3,(H3,49,51,53,54,57,59)(H3,50,52,55,56,58,60)/t29-,30?/m1/s1
• InChIKey: VRDGOMPZIIMUDP-IDCGIGBZSA-N
• XLogP: 7.04
• TPSA: 204.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.11
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 146659339) is N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OCC1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc(-c4cccc(C[C@@H]5CN(c6nc(Nc7cc(C(C)(C)C)[nH]n7)c7cc[nH]c7n6)CCN5)c4)[nH]c3n2)CCN1.

What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is VRDGOMPZIIMUDP-IDCGIGBZSA-N. The full InChI is InChI=1S/C46H62N16O/c1-44(2,3)34-22-36(59-57-34)51-39-31-13-14-49-38(31)53-42(54-39)61-17-15-47-29(24-61)20-27-11-10-12-28(19-27)33-21-32-40(50-33)55-43(62-18-16-48-30(25-62)26-63-46(7,8)9)56-41(32)52-37-23-35(58-60-37)45(4,5)6/h10-14,19,21-23,29-30,47-48H,15-18,20,24-26H2,1-9H3,(H3,49,51,53,54,57,59)(H3,50,52,55,56,58,60)/t29-,30?/m1/s1.

What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 855.11 g/mol, XLogP of 7.04, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146659339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).