3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide

C38H52Cl2N8O5Si — CID 155630700

About 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide

3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide (PubChem CID 155630700) has the molecular formula C38H52Cl2N8O5Si and a molecular weight of 799.88 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide
• PubChem CID: 155630700
• Molecular Formula: C38H52Cl2N8O5Si
• Molecular Weight: 799.88 g/mol
• Exact Mass: 798.32
• IUPAC Name: 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide
• SMILES: Cn1c(NC(C)(C)CC(C)(C)C)nc2c(c(-c3cc(Cl)c(OCC[Si](C)(C)C)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
• InChI: InChI=1S/C38H52Cl2N8O5Si/c1-37(2,3)22-38(4,5)45-36-44-34-31(35(51)46(36)6)25(23-16-24(33(41)50)32(26(39)17-23)53-14-15-54(7,8)9)20-48(34)21-30(49)43-28-18-29(42-19-27(28)40)47-10-12-52-13-11-47/h16-20H,10-15,21-22H2,1-9H3,(H2,41,50)(H,44,45)(H,42,43,49)
• InChIKey: UQYGHTUCKJZNHR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 158.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide?

The IUPAC name of 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide (CID 155630700) is 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide.

What is the SMILES notation for 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide?

The canonical SMILES for 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide is Cn1c(NC(C)(C)CC(C)(C)C)nc2c(c(-c3cc(Cl)c(OCC[Si](C)(C)C)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O.

What is the InChIKey of 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide?

The InChIKey is UQYGHTUCKJZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52Cl2N8O5Si/c1-37(2,3)22-38(4,5)45-36-44-34-31(35(51)46(36)6)25(23-16-24(33(41)50)32(26(39)17-23)53-14-15-54(7,8)9)20-48(34)21-30(49)43-28-18-29(42-19-27(28)40)47-10-12-52-13-11-47/h16-20H,10-15,21-22H2,1-9H3,(H2,41,50)(H,44,45)(H,42,43,49).

What are the key properties of 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide?

3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide has a molecular weight of 799.88 g/mol, XLogP of 7.02, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-trimethylsilylethoxy)benzamide is sourced from PubChem (CID 155630700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).