N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol

C58H64F4N14O6 — CID 159178990

IUPACN-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3CO)c1.CO
InChIInChI=1S/C29H31F2N7O3.C28H29F2N7O2.CH4O/c1-4-25(40)32-20-7-5-6-19(16-20)29(30,31)26-22-10-11-38(18-39)27(22)35-28(34-26)33-23-9-8-21(17-24(23)41-3)37-14-12-36(2)13-15-37;1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-2/h4-11,16-17,39H,1,12-15,18H2,2-3H3,(H,32,40)(H,33,34,35);4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);2H,1H3
InChIKeyKMQJXZBBYZKKTF-UHFFFAOYSA-N
MW1129.23 g/mol
LogP8.48
Rot. Bonds17

About N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol

N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol (PubChem CID 159178990) has the molecular formula C58H64F4N14O6 and a molecular weight of 1129.23 g/mol. Its IUPAC name is N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol.

Molecular Properties

Compound NameN-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
PubChem CID159178990
Molecular FormulaC58H64F4N14O6
Molecular Weight1129.23 g/mol
Exact Mass1128.51
IUPAC NameN-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3CO)c1.CO
InChIInChI=1S/C29H31F2N7O3.C28H29F2N7O2.CH4O/c1-4-25(40)32-20-7-5-6-19(16-20)29(30,31)26-22-10-11-38(18-39)27(22)35-28(34-26)33-23-9-8-21(17-24(23)41-3)37-14-12-36(2)13-15-37;1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-2/h4-11,16-17,39H,1,12-15,18H2,2-3H3,(H,32,40)(H,33,34,35);4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);2H,1H3
InChIKeyKMQJXZBBYZKKTF-UHFFFAOYSA-N
XLogP8.48
TPSA226.42 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.23
LogP ≤ 58.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol with MolForge

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Related Compounds

N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 166633390
N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 166634737
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571817
3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571819
1-[4-[4-[[4-Imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072359
4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072363

Frequently Asked Questions

What is the IUPAC name of N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The IUPAC name of N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol (CID 159178990) is N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol.
What is the SMILES notation for N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The canonical SMILES for N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3CO)c1.CO.
What is the InChIKey of N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The InChIKey is KMQJXZBBYZKKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O3.C28H29F2N7O2.CH4O/c1-4-25(40)32-20-7-5-6-19(16-20)29(30,31)26-22-10-11-38(18-39)27(22)35-28(34-26)33-23-9-8-21(17-24(23)41-3)37-14-12-36(2)13-15-37;1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-2/h4-11,16-17,39H,1,12-15,18H2,2-3H3,(H,32,40)(H,33,34,35);4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);2H,1H3.
What are the key properties of N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol has a molecular weight of 1129.23 g/mol, XLogP of 8.48, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol is sourced from PubChem (CID 159178990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).