acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol

C27H27ClN6O4 — CID 68800697

About acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol

acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 68800697) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
• PubChem CID: 68800697
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
• SMILES: CC(=O)O.Cc1cc(Cl)cc2nc(Nc3ccc(-c4cn(C5CCC(O)C5)c5ncnc(N)c45)cc3)oc12
• InChI: InChI=1S/C25H23ClN6O2.C2H4O2/c1-13-8-15(26)9-20-22(13)34-25(31-20)30-16-4-2-14(3-5-16)19-11-32(17-6-7-18(33)10-17)24-21(19)23(27)28-12-29-24;1-2(3)4/h2-5,8-9,11-12,17-18,33H,6-7,10H2,1H3,(H,30,31)(H2,27,28,29);1H3,(H,3,4)
• InChIKey: MZAKPGMXZCDJGF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 152.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?

The IUPAC name of acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 68800697) is acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.

What is the SMILES notation for acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?

The canonical SMILES for acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is CC(=O)O.Cc1cc(Cl)cc2nc(Nc3ccc(-c4cn(C5CCC(O)C5)c5ncnc(N)c45)cc3)oc12.

What is the InChIKey of acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?

The InChIKey is MZAKPGMXZCDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2.C2H4O2/c1-13-8-15(26)9-20-22(13)34-25(31-20)30-16-4-2-14(3-5-16)19-11-32(17-6-7-18(33)10-17)24-21(19)23(27)28-12-29-24;1-2(3)4/h2-5,8-9,11-12,17-18,33H,6-7,10H2,1H3,(H,30,31)(H2,27,28,29);1H3,(H,3,4).

What are the key properties of acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?

acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol has a molecular weight of 535.00 g/mol, XLogP of 5.70, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[4-amino-5-[4-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 68800697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).