tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate

C31H37N5O3 — CID 131739780

About tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate (PubChem CID 131739780) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
• PubChem CID: 131739780
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
• SMILES: Cc1cc(Nc2ncnc3ccn(CCNC(=O)OC(C)(C)C)c23)ccc1Oc1cccc(/C=C/C(C)C)c1
• InChI: InChI=1S/C31H37N5O3/c1-21(2)10-11-23-8-7-9-25(19-23)38-27-13-12-24(18-22(27)3)35-29-28-26(33-20-34-29)14-16-36(28)17-15-32-30(37)39-31(4,5)6/h7-14,16,18-21H,15,17H2,1-6H3,(H,32,37)(H,33,34,35)/b11-10+
• InChIKey: BYVFMLQKWGMYOG-ZHACJKMWSA-N
• XLogP: 7.47
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate (CID 131739780) is tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate is Cc1cc(Nc2ncnc3ccn(CCNC(=O)OC(C)(C)C)c23)ccc1Oc1cccc(/C=C/C(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The InChIKey is BYVFMLQKWGMYOG-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-21(2)10-11-23-8-7-9-25(19-23)38-27-13-12-24(18-22(27)3)35-29-28-26(33-20-34-29)14-16-36(28)17-15-32-30(37)39-31(4,5)6/h7-14,16,18-21H,15,17H2,1-6H3,(H,32,37)(H,33,34,35)/b11-10+.

What are the key properties of tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 131739780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).