2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid

C19H22N4O2 — CID 110431099

IUPAC2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc(-c2ccccc2)nc2[nH]c(C)cc12)C(=O)O
InChIInChI=1S/C19H22N4O2/c1-3-4-10-15(19(24)25)21-18-14-11-12(2)20-17(14)22-16(23-18)13-8-6-5-7-9-13/h5-9,11,15H,3-4,10H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyHHCPDXKBVWUFFM-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.99
Rot. Bonds7

About 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid

2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 110431099) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
PubChem CID110431099
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc(-c2ccccc2)nc2[nH]c(C)cc12)C(=O)O
InChIInChI=1S/C19H22N4O2/c1-3-4-10-15(19(24)25)21-18-14-11-12(2)20-17(14)22-16(23-18)13-8-6-5-7-9-13/h5-9,11,15H,3-4,10H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyHHCPDXKBVWUFFM-UHFFFAOYSA-N
XLogP3.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (CID 110431099) is 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is CCCCC(Nc1nc(-c2ccccc2)nc2[nH]c(C)cc12)C(=O)O.
What is the InChIKey of 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is HHCPDXKBVWUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-3-4-10-15(19(24)25)21-18-14-11-12(2)20-17(14)22-16(23-18)13-8-6-5-7-9-13/h5-9,11,15H,3-4,10H2,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 110431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).