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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C52H56N10O5S2 — CID 157180401

About 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 157180401) has the molecular formula C52H56N10O5S2 and a molecular weight of 965.22 g/mol. Its IUPAC name is 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 157180401
• Molecular Formula: C52H56N10O5S2
• Molecular Weight: 965.22 g/mol
• Exact Mass: 964.39
• IUPAC Name: 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)CC(=O)c1cc2c(s1)CCOC2.O=C(O)c1cc2c(s1)CCOC2
• InChI: InChI=1S/C26H27N5O2S.C18H21N5.C8H8O3S/c1-16-10-18(22-6-8-27-26(30-22)29-20-13-28-31(3)14-20)4-5-21(16)17(2)11-23(32)25-12-19-15-33-9-7-24(19)34-25;1-12(2)16-6-5-14(9-13(16)3)17-7-8-19-18(22-17)21-15-10-20-23(4)11-15;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h4-6,8,10,12-14,17H,7,9,11,15H2,1-3H3,(H,27,29,30);5-12H,1-4H3,(H,19,21,22);3H,1-2,4H2,(H,9,10)
• InChIKey: AOMULNZYSQPKSA-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.22
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 157180401) is 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)CC(=O)c1cc2c(s1)CCOC2.O=C(O)c1cc2c(s1)CCOC2.

What is the InChIKey of 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is AOMULNZYSQPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S.C18H21N5.C8H8O3S/c1-16-10-18(22-6-8-27-26(30-22)29-20-13-28-31(3)14-20)4-5-21(16)17(2)11-23(32)25-12-19-15-33-9-7-24(19)34-25;1-12(2)16-6-5-14(9-13(16)3)17-7-8-19-18(22-17)21-15-10-20-23(4)11-15;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h4-6,8,10,12-14,17H,7,9,11,15H2,1-3H3,(H,27,29,30);5-12H,1-4H3,(H,19,21,22);3H,1-2,4H2,(H,9,10).

What are the key properties of 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 965.22 g/mol, XLogP of 11.01, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 157180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).