1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

C27H25FN8O2 — CID 54589056

IUPAC1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CC(=O)N(C4CC4)C3)c12
InChIInChI=1S/C27H25FN8O2/c28-25-18(6-8-21(35-25)33-15-3-7-20(29-10-15)14-1-2-14)24(38)19-11-30-26-23(19)27(32-13-31-26)34-16-9-22(37)36(12-16)17-4-5-17/h3,6-8,10-11,13-14,16-17H,1-2,4-5,9,12H2,(H,33,35)(H2,30,31,32,34)
InChIKeyIFSOVJNTVIGKOW-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.91
Rot. Bonds8

About 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 54589056) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID54589056
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CC(=O)N(C4CC4)C3)c12
InChIInChI=1S/C27H25FN8O2/c28-25-18(6-8-21(35-25)33-15-3-7-20(29-10-15)14-1-2-14)24(38)19-11-30-26-23(19)27(32-13-31-26)34-16-9-22(37)36(12-16)17-4-5-17/h3,6-8,10-11,13-14,16-17H,1-2,4-5,9,12H2,(H,33,35)(H2,30,31,32,34)
InChIKeyIFSOVJNTVIGKOW-UHFFFAOYSA-N
XLogP3.91
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 54589056) is 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is O=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CC(=O)N(C4CC4)C3)c12.
What is the InChIKey of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is IFSOVJNTVIGKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c28-25-18(6-8-21(35-25)33-15-3-7-20(29-10-15)14-1-2-14)24(38)19-11-30-26-23(19)27(32-13-31-26)34-16-9-22(37)36(12-16)17-4-5-17/h3,6-8,10-11,13-14,16-17H,1-2,4-5,9,12H2,(H,33,35)(H2,30,31,32,34).
What are the key properties of 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 512.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 54589056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).