4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

C49H51N11O5S2 — CID 158055277

About 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 158055277) has the molecular formula C49H51N11O5S2 and a molecular weight of 938.15 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
• PubChem CID: 158055277
• Molecular Formula: C49H51N11O5S2
• Molecular Weight: 938.15 g/mol
• Exact Mass: 937.35
• IUPAC Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCOC2.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.O=C(O)c1cc2c(s1)CCOC2
• InChI: InChI=1S/C25H25N5O2S.C16H18N6.C8H8O3S/c1-16-11-18(21-7-9-26-25(29-21)28-20-13-27-30(2)14-20)4-3-17(16)5-6-22(31)24-12-19-15-32-10-8-23(19)33-24;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3-4,7,9,11-14H,5-6,8,10,15H2,1-2H3,(H,26,28,29);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);3H,1-2,4H2,(H,9,10)
• InChIKey: FJZACPBVBAZLOH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 210.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.15
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?

The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 158055277) is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCOC2.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.O=C(O)c1cc2c(s1)CCOC2.

What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?

The InChIKey is FJZACPBVBAZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S.C16H18N6.C8H8O3S/c1-16-11-18(21-7-9-26-25(29-21)28-20-13-27-30(2)14-20)4-3-17(16)5-6-22(31)24-12-19-15-32-10-8-23(19)33-24;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3-4,7,9,11-14H,5-6,8,10,15H2,1-2H3,(H,26,28,29);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);3H,1-2,4H2,(H,9,10).

What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 938.15 g/mol, XLogP of 8.79, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 158055277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).