3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C19H22F3N5O — CID 70653547

IUPAC3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCc1cc2cn(-c3ccc(CNC(CCN)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N5O/c1-2-14-9-13-11-27(18(28)26-17(13)25-14)15-5-3-12(4-6-15)10-24-16(7-8-23)19(20,21)22/h3-6,9,11,16,24H,2,7-8,10,23H2,1H3,(H,25,26,28)
InChIKeyGPZUZIKWPKVUSQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.65
Rot. Bonds7

About 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70653547) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70653547
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCc1cc2cn(-c3ccc(CNC(CCN)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N5O/c1-2-14-9-13-11-27(18(28)26-17(13)25-14)15-5-3-12(4-6-15)10-24-16(7-8-23)19(20,21)22/h3-6,9,11,16,24H,2,7-8,10,23H2,1H3,(H,25,26,28)
InChIKeyGPZUZIKWPKVUSQ-UHFFFAOYSA-N
XLogP2.65
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70653547) is 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CCc1cc2cn(-c3ccc(CNC(CCN)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is GPZUZIKWPKVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-2-14-9-13-11-27(18(28)26-17(13)25-14)15-5-3-12(4-6-15)10-24-16(7-8-23)19(20,21)22/h3-6,9,11,16,24H,2,7-8,10,23H2,1H3,(H,25,26,28).
What are the key properties of 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 393.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70653547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).