tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid

C29H32ClN5O5S — CID 68669788

About tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid

tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid (PubChem CID 68669788) has the molecular formula C29H32ClN5O5S and a molecular weight of 598.13 g/mol. Its IUPAC name is tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid
• PubChem CID: 68669788
• Molecular Formula: C29H32ClN5O5S
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.18
• IUPAC Name: tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid
• SMILES: CC(C)(C)N(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(S(=O)(=O)CC5CC5)c4)c(Cl)c3)c21)C(=O)O
• InChI: InChI=1S/C29H32ClN5O5S/c1-29(2,3)35(28(36)37)14-13-34-12-11-24-26(34)27(32-18-31-24)33-20-9-10-25(23(30)15-20)40-21-5-4-6-22(16-21)41(38,39)17-19-7-8-19/h4-6,9-12,15-16,18-19H,7-8,13-14,17H2,1-3H3,(H,36,37)(H,31,32,33)
• InChIKey: KSTYIGMNPLLHND-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid (CID 68669788) is tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid is CC(C)(C)N(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(S(=O)(=O)CC5CC5)c4)c(Cl)c3)c21)C(=O)O.

What is the InChIKey of tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid?

The InChIKey is KSTYIGMNPLLHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5S/c1-29(2,3)35(28(36)37)14-13-34-12-11-24-26(34)27(32-18-31-24)33-20-9-10-25(23(30)15-20)40-21-5-4-6-22(16-21)41(38,39)17-19-7-8-19/h4-6,9-12,15-16,18-19H,7-8,13-14,17H2,1-3H3,(H,36,37)(H,31,32,33).

What are the key properties of tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid?

tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid has a molecular weight of 598.13 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 68669788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).