N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide

C29H31FN6O3S — CID 170710909

About N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide

N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide (PubChem CID 170710909) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide
• PubChem CID: 170710909
• Molecular Formula: C29H31FN6O3S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2c(-c3ccc(N=S4(=O)CCCCC4)c(F)c3)c3c(N)ncnc3n2C)c(OC)c1
• InChI: InChI=1S/C29H31FN6O3S/c1-4-24(37)32-16-18-8-10-20(23(14-18)39-3)27-25(26-28(31)33-17-34-29(26)36(27)2)19-9-11-22(21(30)15-19)35-40(38)12-6-5-7-13-40/h4,8-11,14-15,17H,1,5-7,12-13,16H2,2-3H3,(H,32,37)(H2,31,33,34)
• InChIKey: WXCVOOMCRHFFFN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide (CID 170710909) is N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2c(-c3ccc(N=S4(=O)CCCCC4)c(F)c3)c3c(N)ncnc3n2C)c(OC)c1.

What is the InChIKey of N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide?

The InChIKey is WXCVOOMCRHFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-4-24(37)32-16-18-8-10-20(23(14-18)39-3)27-25(26-28(31)33-17-34-29(26)36(27)2)19-9-11-22(21(30)15-19)35-40(38)12-6-5-7-13-40/h4,8-11,14-15,17H,1,5-7,12-13,16H2,2-3H3,(H,32,37)(H2,31,33,34).

What are the key properties of N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide?

N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide has a molecular weight of 562.67 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 170710909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).