2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

C51H55N11O7S2 — CID 159649334

About 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (PubChem CID 159649334) has the molecular formula C51H55N11O7S2 and a molecular weight of 998.20 g/mol. Its IUPAC name is 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
• PubChem CID: 159649334
• Molecular Formula: C51H55N11O7S2
• Molecular Weight: 998.20 g/mol
• Exact Mass: 997.37
• IUPAC Name: 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCOC2.Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN.O=C=O.c1cc2c(s1)CCOC2
• InChI: InChI=1S/C26H27N5O3S.C17H20N6O.C7H8OS.CO2/c1-17-12-19(22-6-8-27-26(30-22)29-21-14-28-31(15-21)9-10-32)3-2-18(17)4-5-23(33)25-13-20-16-34-11-7-24(20)35-25;1-12-8-13(2-3-14(12)9-18)16-4-5-19-17(22-16)21-15-10-20-23(11-15)6-7-24;1-3-8-5-6-2-4-9-7(1)6;2-1-3/h2-3,6,8,12-15,32H,4-5,7,9-11,16H2,1H3,(H,27,29,30);2-5,8,10-11,24H,6-7,9,18H2,1H3,(H,19,21,22);2,4H,1,3,5H2
• InChIKey: MRJCMXAJXSYDBI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 247.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.20
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?

The IUPAC name of 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (CID 159649334) is 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.

What is the SMILES notation for 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?

The canonical SMILES for 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCOC2.Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN.O=C=O.c1cc2c(s1)CCOC2.

What is the InChIKey of 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?

The InChIKey is MRJCMXAJXSYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S.C17H20N6O.C7H8OS.CO2/c1-17-12-19(22-6-8-27-26(30-22)29-21-14-28-31(15-21)9-10-32)3-2-18(17)4-5-23(33)25-13-20-16-34-11-7-24(20)35-25;1-12-8-13(2-3-14(12)9-18)16-4-5-19-17(22-16)21-15-10-20-23(11-15)6-7-24;1-3-8-5-6-2-4-9-7(1)6;2-1-3/h2-3,6,8,12-15,32H,4-5,7,9-11,16H2,1H3,(H,27,29,30);2-5,8,10-11,24H,6-7,9,18H2,1H3,(H,19,21,22);2,4H,1,3,5H2;.

What are the key properties of 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?

2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one has a molecular weight of 998.20 g/mol, XLogP of 7.41, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;carbon dioxide;6,7-dihydro-4H-thieno[3,2-c]pyran;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 159649334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).