(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide

C34H35N5O3S — CID 90073706

About (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide

(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide (PubChem CID 90073706) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide.

Molecular Properties

• Compound Name: (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
• PubChem CID: 90073706
• Molecular Formula: C34H35N5O3S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.25
• IUPAC Name: (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
• SMILES: C=C1/C=C(/C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2C)SCCCCC1
• InChI: InChI=1S/C34H35N5O3S/c1-22-7-4-3-5-18-43-30(19-22)33(40)38-28-9-6-8-26(23(28)2)31-27-20-29(37-32(27)36-21-35-31)24-10-12-25(13-11-24)34(41)39-14-16-42-17-15-39/h6,8-13,19-21H,1,3-5,7,14-18H2,2H3,(H,38,40)(H,35,36,37)/b30-19-
• InChIKey: MSMSBNQMMZXUMN-FSGOGVSDSA-N
• XLogP: 6.76
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide?

The IUPAC name of (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide (CID 90073706) is (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide.

What is the SMILES notation for (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide?

The canonical SMILES for (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide is C=C1/C=C(/C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2C)SCCCCC1.

What is the InChIKey of (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide?

The InChIKey is MSMSBNQMMZXUMN-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-22-7-4-3-5-18-43-30(19-22)33(40)38-28-9-6-8-26(23(28)2)31-27-20-29(37-32(27)36-21-35-31)24-10-12-25(13-11-24)34(41)39-14-16-42-17-15-39/h6,8-13,19-21H,1,3-5,7,14-18H2,2H3,(H,38,40)(H,35,36,37)/b30-19-.

What are the key properties of (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide?

(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide is sourced from PubChem (CID 90073706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).