N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C21H24F3N7O — CID 71201256

IUPACN-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)13-27-18-16-7-8-25-17(16)29-20(30-18)28-15-5-3-14(4-6-15)19(32)26-9-12-31-10-1-2-11-31/h3-8H,1-2,9-13H2,(H,26,32)(H3,25,27,28,29,30)
InChIKeyRKZLEYCHWUXEFK-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.50
Rot. Bonds8

About N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 71201256) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID71201256
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)13-27-18-16-7-8-25-17(16)29-20(30-18)28-15-5-3-14(4-6-15)19(32)26-9-12-31-10-1-2-11-31/h3-8H,1-2,9-13H2,(H,26,32)(H3,25,27,28,29,30)
InChIKeyRKZLEYCHWUXEFK-UHFFFAOYSA-N
XLogP3.50
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 87783144
ethane;fluoromethane;2-N-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437066
2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437005
2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16656837
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-N-(2,2-difluoropropyl)-2-N-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 141169189
fluoromethane;methanol;2-N-(4-methylquinazolin-7-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437010
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 53078149
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
CID 143436994
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335
3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 56952425

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 71201256) is N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is O=C(NCCN1CCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is RKZLEYCHWUXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c22-21(23,24)13-27-18-16-7-8-25-17(16)29-20(30-18)28-15-5-3-14(4-6-15)19(32)26-9-12-31-10-1-2-11-31/h3-8H,1-2,9-13H2,(H,26,32)(H3,25,27,28,29,30).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 447.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 71201256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).