N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)

C80H78N18O10S — CID 159364111

About N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)

N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) (PubChem CID 159364111) has the molecular formula C80H78N18O10S and a molecular weight of 1483.69 g/mol. Its IUPAC name is N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide).

Molecular Properties

• Compound Name: N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)
• PubChem CID: 159364111
• Molecular Formula: C80H78N18O10S
• Molecular Weight: 1483.69 g/mol
• Exact Mass: 1482.59
• IUPAC Name: N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)
• SMILES: C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
• InChI: InChI=1S/2C27H26N6O3.C26H26N6O4S/c2*1-2-25(35)31-21-8-7-20(28-16-21)14-22(34)13-18-3-5-19(6-4-18)24-15-23-26(32-24)29-17-30-27(23)33-9-11-36-12-10-33;1-2-24(33)30-20-7-8-21(27-14-20)16-37(34,35)15-18-3-5-19(6-4-18)23-13-22-25(31-23)28-17-29-26(22)32-9-11-36-12-10-32/h2*2-8,15-17H,1,9-14H2,(H,31,35)(H,29,30,32);2-8,13-14,17H,1,9-12,15-16H2,(H,30,33)(H,28,29,31)
• InChIKey: LIXHEPNROFQOTC-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 356.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.69
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The IUPAC name of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) (CID 159364111) is N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide).

What is the SMILES notation for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The canonical SMILES for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) is C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.

What is the InChIKey of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The InChIKey is LIXHEPNROFQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N6O3.C26H26N6O4S/c2*1-2-25(35)31-21-8-7-20(28-16-21)14-22(34)13-18-3-5-19(6-4-18)24-15-23-26(32-24)29-17-30-27(23)33-9-11-36-12-10-33;1-2-24(33)30-20-7-8-21(27-14-20)16-37(34,35)15-18-3-5-19(6-4-18)23-13-22-25(31-23)28-17-29-26(22)32-9-11-36-12-10-32/h2*2-8,15-17H,1,9-14H2,(H,31,35)(H,29,30,32);2-8,13-14,17H,1,9-12,15-16H2,(H,30,33)(H,28,29,31).

What are the key properties of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) has a molecular weight of 1483.69 g/mol, XLogP of 9.77, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) is sourced from PubChem (CID 159364111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).