6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine

C29H37N11 — CID 156697032

About 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine

6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 156697032) has the molecular formula C29H37N11 and a molecular weight of 539.69 g/mol. Its IUPAC name is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine
• PubChem CID: 156697032
• Molecular Formula: C29H37N11
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cnn(-c2ccc(CN3C4CC3CN(C3CCN(c5nc(C)cc(Nc6cc(C)[nH]n6)n5)CC3)C4)cn2)c1
• InChI: InChI=1S/C29H37N11/c1-19-13-31-40(15-19)28-5-4-22(14-30-28)16-39-24-12-25(39)18-38(17-24)23-6-8-37(9-7-23)29-32-20(2)10-26(34-29)33-27-11-21(3)35-36-27/h4-5,10-11,13-15,23-25H,6-9,12,16-18H2,1-3H3,(H2,32,33,34,35,36)
• InChIKey: SPDDIUDJFHXUMS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 156697032) is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cc1cnn(-c2ccc(CN3C4CC3CN(C3CCN(c5nc(C)cc(Nc6cc(C)[nH]n6)n5)CC3)C4)cn2)c1.

What is the InChIKey of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine?

The InChIKey is SPDDIUDJFHXUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N11/c1-19-13-31-40(15-19)28-5-4-22(14-30-28)16-39-24-12-25(39)18-38(17-24)23-6-8-37(9-7-23)29-32-20(2)10-26(34-29)33-27-11-21(3)35-36-27/h4-5,10-11,13-15,23-25H,6-9,12,16-18H2,1-3H3,(H2,32,33,34,35,36).

What are the key properties of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine?

6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 539.69 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[6-[[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 156697032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).