N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C19H23F3N6O — CID 71133635

IUPACN-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCN(C)C(=O)c1ccc(Nc2nc3c(c(NCC(F)(F)F)n2)CCN3)cc1
InChIInChI=1S/C19H23F3N6O/c1-3-10-28(2)17(29)12-4-6-13(7-5-12)25-18-26-15-14(8-9-23-15)16(27-18)24-11-19(20,21)22/h4-7H,3,8-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyQALWAWMFHNGGHB-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.64
Rot. Bonds7

About N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 71133635) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID71133635
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC NameN-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCN(C)C(=O)c1ccc(Nc2nc3c(c(NCC(F)(F)F)n2)CCN3)cc1
InChIInChI=1S/C19H23F3N6O/c1-3-10-28(2)17(29)12-4-6-13(7-5-12)25-18-26-15-14(8-9-23-15)16(27-18)24-11-19(20,21)22/h4-7H,3,8-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyQALWAWMFHNGGHB-UHFFFAOYSA-N
XLogP3.64
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525
4-[4-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341344
Flt3-IN-12
CID 155668690
3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 52944021
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
Flt3-IN-11
CID 163322041
4-({4-[(2,2,2-Trifluoroethyl)amino]-1H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzamide
CID 16129358
N-Propyl-4-({4-[(2,2,2-trifluoroethyl)amino]-1H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzamide
CID 16129448
N-((cis)-4-(4,6-bis(dimethylamino)pyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027181
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027679

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 71133635) is N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCN(C)C(=O)c1ccc(Nc2nc3c(c(NCC(F)(F)F)n2)CCN3)cc1.
What is the InChIKey of N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QALWAWMFHNGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-3-10-28(2)17(29)12-4-6-13(7-5-12)25-18-26-15-14(8-9-23-15)16(27-18)24-11-19(20,21)22/h4-7H,3,8-11H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 408.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 71133635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).