[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride

C26H33ClF2N8O — CID 70010109

About [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 70010109) has the molecular formula C26H33ClF2N8O and a molecular weight of 547.05 g/mol. Its IUPAC name is [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
• PubChem CID: 70010109
• Molecular Formula: C26H33ClF2N8O
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.24
• IUPAC Name: [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
• SMILES: Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CCC[C@@H]2CO)nc(N)n1.Cl
• InChI: InChI=1S/C26H32F2N8O.ClH/c1-18-19(4-2-6-33-8-10-34(11-9-33)23-13-20(27)12-21(28)14-23)16-30-36(18)25-15-24(31-26(29)32-25)35-7-3-5-22(35)17-37;/h2,4,12-16,22,37H,3,5-11,17H2,1H3,(H2,29,31,32);1H/t22-;/m1./s1
• InChIKey: NVSCTMGDYFQTJK-VZYDHVRKSA-N
• XLogP: 3.05
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The IUPAC name of [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride (CID 70010109) is [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride.

What is the SMILES notation for [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The canonical SMILES for [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride is Cc1c(C=CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CCC[C@@H]2CO)nc(N)n1.Cl.

What is the InChIKey of [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The InChIKey is NVSCTMGDYFQTJK-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H32F2N8O.ClH/c1-18-19(4-2-6-33-8-10-34(11-9-33)23-13-20(27)12-21(28)14-23)16-30-36(18)25-15-24(31-26(29)32-25)35-7-3-5-22(35)17-37;/h2,4,12-16,22,37H,3,5-11,17H2,1H3,(H2,29,31,32);1H/t22-;/m1./s1.

What are the key properties of [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride?

[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 547.05 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 70010109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).