5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one

C19H19F3N6O2 — CID 142416346

IUPAC5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)C3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C19H19F3N6O2/c1-4-23-15-14-11(19(20,21)22)7-24-16(14)27-18(26-15)25-12-5-9-8-28(2)17(29)10(9)6-13(12)30-3/h5-7H,4,8H2,1-3H3,(H3,23,24,25,26,27)
InChIKeySZOBLLOGQITNAO-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.75
Rot. Bonds5

About 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one

5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 142416346) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID142416346
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)C3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C19H19F3N6O2/c1-4-23-15-14-11(19(20,21)22)7-24-16(14)27-18(26-15)25-12-5-9-8-28(2)17(29)10(9)6-13(12)30-3/h5-7H,4,8H2,1-3H3,(H3,23,24,25,26,27)
InChIKeySZOBLLOGQITNAO-UHFFFAOYSA-N
XLogP3.75
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one (CID 142416346) is 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one is CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)C3)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is SZOBLLOGQITNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-4-23-15-14-11(19(20,21)22)7-24-16(14)27-18(26-15)25-12-5-9-8-28(2)17(29)10(9)6-13(12)30-3/h5-7H,4,8H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one?
5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 420.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 142416346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).