(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

C21H17FN6O — CID 54588969

IUPAC(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCc1cncc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)c1
InChIInChI=1S/C21H17FN6O/c1-11-6-13(8-23-7-11)27-16-5-4-14(20(22)28-16)19(29)15-9-24-21-17(15)18(12-2-3-12)25-10-26-21/h4-10,12H,2-3H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRGDIRNOYSBFNRW-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.05
Rot. Bonds5

About (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (PubChem CID 54588969) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
PubChem CID54588969
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCc1cncc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)c1
InChIInChI=1S/C21H17FN6O/c1-11-6-13(8-23-7-11)27-16-5-4-14(20(22)28-16)19(29)15-9-24-21-17(15)18(12-2-3-12)25-10-26-21/h4-10,12H,2-3H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRGDIRNOYSBFNRW-UHFFFAOYSA-N
XLogP4.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The IUPAC name of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (CID 54588969) is (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is Cc1cncc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)c1.
What is the InChIKey of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The InChIKey is RGDIRNOYSBFNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-11-6-13(8-23-7-11)27-16-5-4-14(20(22)28-16)19(29)15-9-24-21-17(15)18(12-2-3-12)25-10-26-21/h4-10,12H,2-3H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone has a molecular weight of 388.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 54588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).