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

C21H26F3N5O — CID 70646058

IUPAC3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC(CCN)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H26F3N5O/c1-20(2,3)17-10-14-12-29(19(30)28-18(14)27-17)15-6-4-13(5-7-15)11-26-16(8-9-25)21(22,23)24/h4-7,10,12,16,26H,8-9,11,25H2,1-3H3,(H,27,28,30)
InChIKeyJHPYQAGEUCDYOW-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.38
Rot. Bonds6

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

3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70646058) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-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-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70646058
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC(CCN)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H26F3N5O/c1-20(2,3)17-10-14-12-29(19(30)28-18(14)27-17)15-6-4-13(5-7-15)11-26-16(8-9-25)21(22,23)24/h4-7,10,12,16,26H,8-9,11,25H2,1-3H3,(H,27,28,30)
InChIKeyJHPYQAGEUCDYOW-UHFFFAOYSA-N
XLogP3.38
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methylphenyl)-3-phenylurea
CID 1594702
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CID 416185
3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
CID 2328289
1,3-Bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
CID 44531005
1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 44531014
N-[4-(tert-butyl)phenyl]-N'-[2-(2-methyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]urea
CID 2813975
1,3-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 247951
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CID 151923399
US11130759, Cpd. No. 345
CID 161253864
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[4-(trifluoromethyl)phenyl]urea
CID 12448972
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 12448981
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[2-(trifluoromethyl)phenyl]urea
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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-tert-butyl-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-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70646058) is 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-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-tert-butyl-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-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)(C)c1cc2cn(-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-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is JHPYQAGEUCDYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-20(2,3)17-10-14-12-29(19(30)28-18(14)27-17)15-6-4-13(5-7-15)11-26-16(8-9-25)21(22,23)24/h4-7,10,12,16,26H,8-9,11,25H2,1-3H3,(H,27,28,30).
What are the key properties of 3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 421.47 g/mol, XLogP of 3.38, 6 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-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70646058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).