3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C16H16F3N7O2 — CID 69303607

IUPAC3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOCC(Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N7O2/c1-28-6-11(15(27)23-7-16(17,18)19)25-12-2-3-21-14(26-12)10-5-22-13-9(10)4-20-8-24-13/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,20,22,24)(H,21,25,26)
InChIKeyHHOZUXKWDOBKHL-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.52
Rot. Bonds7

About 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 69303607) has the molecular formula C16H16F3N7O2 and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID69303607
Molecular FormulaC16H16F3N7O2
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOCC(Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H16F3N7O2/c1-28-6-11(15(27)23-7-16(17,18)19)25-12-2-3-21-14(26-12)10-5-22-13-9(10)4-20-8-24-13/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,20,22,24)(H,21,25,26)
InChIKeyHHOZUXKWDOBKHL-UHFFFAOYSA-N
XLogP1.52
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 69303607) is 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is COCC(Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is HHOZUXKWDOBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O2/c1-28-6-11(15(27)23-7-16(17,18)19)25-12-2-3-21-14(26-12)10-5-22-13-9(10)4-20-8-24-13/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,20,22,24)(H,21,25,26).
What are the key properties of 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 395.35 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 69303607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).