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

C20H16FN7O — CID 67446447

IUPAC(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone
SMILESNc1ncnc2[nH]cc(C(=O)c3ccc(Nc4ccc(C5CC5)nc4)nc3F)c12
InChIInChI=1S/C20H16FN7O/c21-18-12(17(29)13-8-24-20-16(13)19(22)25-9-26-20)4-6-15(28-18)27-11-3-5-14(23-7-11)10-1-2-10/h3-10H,1-2H2,(H,27,28)(H3,22,24,25,26)
InChIKeyMCAADPPLQIKSNB-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.32
Rot. Bonds5

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

(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone (PubChem CID 67446447) has the molecular formula C20H16FN7O and a molecular weight of 389.39 g/mol. Its IUPAC name is (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone
PubChem CID67446447
Molecular FormulaC20H16FN7O
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Name(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone
SMILESNc1ncnc2[nH]cc(C(=O)c3ccc(Nc4ccc(C5CC5)nc4)nc3F)c12
InChIInChI=1S/C20H16FN7O/c21-18-12(17(29)13-8-24-20-16(13)19(22)25-9-26-20)4-6-15(28-18)27-11-3-5-14(23-7-11)10-1-2-10/h3-10H,1-2H2,(H,27,28)(H3,22,24,25,26)
InChIKeyMCAADPPLQIKSNB-UHFFFAOYSA-N
XLogP3.32
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone?
The IUPAC name of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone (CID 67446447) is (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone.
What is the SMILES notation for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone?
The canonical SMILES for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone is Nc1ncnc2[nH]cc(C(=O)c3ccc(Nc4ccc(C5CC5)nc4)nc3F)c12.
What is the InChIKey of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone?
The InChIKey is MCAADPPLQIKSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O/c21-18-12(17(29)13-8-24-20-16(13)19(22)25-9-26-20)4-6-15(28-18)27-11-3-5-14(23-7-11)10-1-2-10/h3-10H,1-2H2,(H,27,28)(H3,22,24,25,26).
What are the key properties of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone?
(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 389.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 67446447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).