2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one

C21H21F5N6O — CID 143436994

IUPAC2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
SMILESCC(C)(F)F.Cc1cc(=O)[nH]c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc12
InChIInChI=1S/C18H15F3N6O.C3H6F2/c1-9-6-14(28)25-13-3-2-10(7-12(9)13)24-17-26-15-11(4-5-22-15)16(27-17)23-8-18(19,20)21;1-3(2,4)5/h2-7H,8H2,1H3,(H,25,28)(H3,22,23,24,26,27);1-2H3
InChIKeyHVAOQRLJTRTORS-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.49
Rot. Bonds4

About 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one

2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one (PubChem CID 143436994) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
PubChem CID143436994
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
SMILESCC(C)(F)F.Cc1cc(=O)[nH]c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc12
InChIInChI=1S/C18H15F3N6O.C3H6F2/c1-9-6-14(28)25-13-3-2-10(7-12(9)13)24-17-26-15-11(4-5-22-15)16(27-17)23-8-18(19,20)21;1-3(2,4)5/h2-7H,8H2,1H3,(H,25,28)(H3,22,23,24,26,27);1-2H3
InChIKeyHVAOQRLJTRTORS-UHFFFAOYSA-N
XLogP5.49
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

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-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201225
2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 89366801
2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201117
2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201107
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
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
4-N-(2,2-difluoropropyl)-2-N-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 141169189
2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 16656833
2-N-(1-propan-2-yl-2,3-dihydroindazol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201223
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
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201256

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 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) is 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one is CC(C)(F)F.Cc1cc(=O)[nH]c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc12.
What is the InChIKey of 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one?
The InChIKey is HVAOQRLJTRTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O.C3H6F2/c1-9-6-14(28)25-13-3-2-10(7-12(9)13)24-17-26-15-11(4-5-22-15)16(27-17)23-8-18(19,20)21;1-3(2,4)5/h2-7H,8H2,1H3,(H,25,28)(H3,22,23,24,26,27);1-2H3.
What are the key properties of 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one?
2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one has a molecular weight of 468.43 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 143436994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).