4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide

C13H15F3N6O2 — CID 122432366

IUPAC4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CN(Nc2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C13H15F3N6O2/c14-13(15,16)6-18-12(23)9-5-22(3-4-24-9)21-11-8-1-2-17-10(8)19-7-20-11/h1-2,7,9H,3-6H2,(H,18,23)(H2,17,19,20,21)
InChIKeyFZCDIOFKMXGAFQ-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.66
Rot. Bonds4

About 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide

4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide (PubChem CID 122432366) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide
PubChem CID122432366
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CN(Nc2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C13H15F3N6O2/c14-13(15,16)6-18-12(23)9-5-22(3-4-24-9)21-11-8-1-2-17-10(8)19-7-20-11/h1-2,7,9H,3-6H2,(H,18,23)(H2,17,19,20,21)
InChIKeyFZCDIOFKMXGAFQ-UHFFFAOYSA-N
XLogP0.66
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide?
The IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide (CID 122432366) is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide.
What is the SMILES notation for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide?
The canonical SMILES for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide is O=C(NCC(F)(F)F)C1CN(Nc2ncnc3[nH]ccc23)CCO1.
What is the InChIKey of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide?
The InChIKey is FZCDIOFKMXGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c14-13(15,16)6-18-12(23)9-5-22(3-4-24-9)21-11-8-1-2-17-10(8)19-7-20-11/h1-2,7,9H,3-6H2,(H,18,23)(H2,17,19,20,21).
What are the key properties of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide?
4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide has a molecular weight of 344.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide is sourced from PubChem (CID 122432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).