2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide

C19H23F3N8O3 — CID 143435827

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCOCCNC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2CNc3ncncc32)n1
InChIInChI=1S/C19H23F3N8O3/c1-10(17(31)26-8-19(20,21)22)28-14-5-13(18(32)24-3-4-33-2)29-16(30-14)12-7-25-15-11(12)6-23-9-27-15/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,24,32)(H,26,31)(H,23,25,27)(H,28,29,30)/t10-,12?/m0/s1
InChIKeyZCQARCMNUULARC-NUHJPDEHSA-N
MW468.44 g/mol
LogP0.68
Rot. Bonds9

About 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide

2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 143435827) has the molecular formula C19H23F3N8O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide
PubChem CID143435827
Molecular FormulaC19H23F3N8O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCOCCNC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2CNc3ncncc32)n1
InChIInChI=1S/C19H23F3N8O3/c1-10(17(31)26-8-19(20,21)22)28-14-5-13(18(32)24-3-4-33-2)29-16(30-14)12-7-25-15-11(12)6-23-9-27-15/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,24,32)(H,26,31)(H,23,25,27)(H,28,29,30)/t10-,12?/m0/s1
InChIKeyZCQARCMNUULARC-NUHJPDEHSA-N
XLogP0.68
TPSA143.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide (CID 143435827) is 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2CNc3ncncc32)n1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is ZCQARCMNUULARC-NUHJPDEHSA-N. The full InChI is InChI=1S/C19H23F3N8O3/c1-10(17(31)26-8-19(20,21)22)28-14-5-13(18(32)24-3-4-33-2)29-16(30-14)12-7-25-15-11(12)6-23-9-27-15/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,24,32)(H,26,31)(H,23,25,27)(H,28,29,30)/t10-,12?/m0/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide?
2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyethyl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 143435827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).