N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

C27H26N6O3S — CID 118139057

About N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (PubChem CID 118139057) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
• PubChem CID: 118139057
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
• SMILES: Cc1cc(-c2ncnc3cc(-c4cnn(C)c4)[nH]c23)ccc1C(CO)NC(=O)c1cc2c(s1)CCOC2
• InChI: InChI=1S/C27H26N6O3S/c1-15-7-16(25-26-21(28-14-29-25)9-20(31-26)18-10-30-33(2)11-18)3-4-19(15)22(12-34)32-27(35)24-8-17-13-36-6-5-23(17)37-24/h3-4,7-11,14,22,31,34H,5-6,12-13H2,1-2H3,(H,32,35)
• InChIKey: PJTFIPLXBVURDR-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The IUPAC name of N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (CID 118139057) is N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

What is the SMILES notation for N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The canonical SMILES for N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is Cc1cc(-c2ncnc3cc(-c4cnn(C)c4)[nH]c23)ccc1C(CO)NC(=O)c1cc2c(s1)CCOC2.

What is the InChIKey of N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The InChIKey is PJTFIPLXBVURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-15-7-16(25-26-21(28-14-29-25)9-20(31-26)18-10-30-33(2)11-18)3-4-19(15)22(12-34)32-27(35)24-8-17-13-36-6-5-23(17)37-24/h3-4,7-11,14,22,31,34H,5-6,12-13H2,1-2H3,(H,32,35).

What are the key properties of N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is sourced from PubChem (CID 118139057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).