N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide

C29H32ClN5O6S2 — CID 59453289

About N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide

N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 59453289) has the molecular formula C29H32ClN5O6S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
• PubChem CID: 59453289
• Molecular Formula: C29H32ClN5O6S2
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.15
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
• SMILES: CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(S(=O)(=O)CC5CC5)c4)c(Cl)c3)c21)S(C)(=O)=O
• InChI: InChI=1S/C29H32ClN5O6S2/c1-29(2,42(3,37)38)28(36)31-12-14-35-13-11-24-26(35)27(33-18-32-24)34-20-9-10-25(23(30)15-20)41-21-5-4-6-22(16-21)43(39,40)17-19-7-8-19/h4-6,9-11,13,15-16,18-19H,7-8,12,14,17H2,1-3H3,(H,31,36)(H,32,33,34)
• InChIKey: PNQBOFJPBQARMF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 149.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide (CID 59453289) is N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(S(=O)(=O)CC5CC5)c4)c(Cl)c3)c21)S(C)(=O)=O.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

The InChIKey is PNQBOFJPBQARMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O6S2/c1-29(2,42(3,37)38)28(36)31-12-14-35-13-11-24-26(35)27(33-18-32-24)34-20-9-10-25(23(30)15-20)41-21-5-4-6-22(16-21)43(39,40)17-19-7-8-19/h4-6,9-11,13,15-16,18-19H,7-8,12,14,17H2,1-3H3,(H,31,36)(H,32,33,34).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 646.19 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 59453289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).