1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid

C27H29N7O3 — CID 165083617

IUPAC1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1
InChIInChI=1S/C27H29N7O3/c1-27(25(36)37)10-2-13-34(27)24-22-9-14-33(20-7-11-28-12-8-20)23(22)29-26(30-24)32-17-15-31(16-18-32)19-3-5-21(35)6-4-19/h3-9,11-12,14,35H,2,10,13,15-18H2,1H3,(H,36,37)
InChIKeyVOXYIGQYUBPZLE-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.29
Rot. Bonds5

About 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid

1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 165083617) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID165083617
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1
InChIInChI=1S/C27H29N7O3/c1-27(25(36)37)10-2-13-34(27)24-22-9-14-33(20-7-11-28-12-8-20)23(22)29-26(30-24)32-17-15-31(16-18-32)19-3-5-21(35)6-4-19/h3-9,11-12,14,35H,2,10,13,15-18H2,1H3,(H,36,37)
InChIKeyVOXYIGQYUBPZLE-UHFFFAOYSA-N
XLogP3.29
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid (CID 165083617) is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1.
What is the InChIKey of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VOXYIGQYUBPZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-27(25(36)37)10-2-13-34(27)24-22-9-14-33(20-7-11-28-12-8-20)23(22)29-26(30-24)32-17-15-31(16-18-32)19-3-5-21(35)6-4-19/h3-9,11-12,14,35H,2,10,13,15-18H2,1H3,(H,36,37).
What are the key properties of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165083617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).