4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C27H28FN9O4 — CID 68865163

IUPAC4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(c3ncnc4c3cnn4C3CCN(C(=O)O)CC3)CCO2)cc1)Nc1cccnc1F
InChIInChI=1S/C27H28FN9O4/c28-23-21(2-1-9-29-23)34-26(38)33-18-5-3-17(4-6-18)22-15-36(12-13-41-22)24-20-14-32-37(25(20)31-16-30-24)19-7-10-35(11-8-19)27(39)40/h1-6,9,14,16,19,22H,7-8,10-13,15H2,(H,39,40)(H2,33,34,38)
InChIKeyXETDOQKTZKCOFV-UHFFFAOYSA-N
MW561.58 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 68865163) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID68865163
Molecular FormulaC27H28FN9O4
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(c3ncnc4c3cnn4C3CCN(C(=O)O)CC3)CCO2)cc1)Nc1cccnc1F
InChIInChI=1S/C27H28FN9O4/c28-23-21(2-1-9-29-23)34-26(38)33-18-5-3-17(4-6-18)22-15-36(12-13-41-22)24-20-14-32-37(25(20)31-16-30-24)19-7-10-35(11-8-19)27(39)40/h1-6,9,14,16,19,22H,7-8,10-13,15H2,(H,39,40)(H2,33,34,38)
InChIKeyXETDOQKTZKCOFV-UHFFFAOYSA-N
XLogP3.90
TPSA150.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 68865163) is 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is O=C(Nc1ccc(C2CN(c3ncnc4c3cnn4C3CCN(C(=O)O)CC3)CCO2)cc1)Nc1cccnc1F.
What is the InChIKey of 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XETDOQKTZKCOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O4/c28-23-21(2-1-9-29-23)34-26(38)33-18-5-3-17(4-6-18)22-15-36(12-13-41-22)24-20-14-32-37(25(20)31-16-30-24)19-7-10-35(11-8-19)27(39)40/h1-6,9,14,16,19,22H,7-8,10-13,15H2,(H,39,40)(H2,33,34,38).
What are the key properties of 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[(2-fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68865163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).