(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H21F4N7O — CID 71110893

IUPAC(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1nc(C2=CNC3N=CN=CC23)ncc1F
InChIInChI=1S/C18H21F4N7O/c1-9(2)13(17(30)26-7-18(20,21)22)29(3)16-12(19)6-25-15(28-16)11-5-24-14-10(11)4-23-8-27-14/h4-6,8-10,13-14,24H,7H2,1-3H3,(H,26,30)/t10?,13-,14?/m1/s1
InChIKeyOQWSREXRBSQPAU-IWXRYERYSA-N
MW427.41 g/mol
LogP1.75
Rot. Bonds6

About (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 71110893) has the molecular formula C18H21F4N7O and a molecular weight of 427.41 g/mol. Its IUPAC name is (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID71110893
Molecular FormulaC18H21F4N7O
Molecular Weight427.41 g/mol
Exact Mass427.17
IUPAC Name(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1nc(C2=CNC3N=CN=CC23)ncc1F
InChIInChI=1S/C18H21F4N7O/c1-9(2)13(17(30)26-7-18(20,21)22)29(3)16-12(19)6-25-15(28-16)11-5-24-14-10(11)4-23-8-27-14/h4-6,8-10,13-14,24H,7H2,1-3H3,(H,26,30)/t10?,13-,14?/m1/s1
InChIKeyOQWSREXRBSQPAU-IWXRYERYSA-N
XLogP1.75
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 71110893) is (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1nc(C2=CNC3N=CN=CC23)ncc1F.
What is the InChIKey of (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OQWSREXRBSQPAU-IWXRYERYSA-N. The full InChI is InChI=1S/C18H21F4N7O/c1-9(2)13(17(30)26-7-18(20,21)22)29(3)16-12(19)6-25-15(28-16)11-5-24-14-10(11)4-23-8-27-14/h4-6,8-10,13-14,24H,7H2,1-3H3,(H,26,30)/t10?,13-,14?/m1/s1.
What are the key properties of (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 427.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 71110893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).