N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide

C29H31F2N7O2 — CID 78140922

IUPACN-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CO)c1
InChIInChI=1S/C29H31F2N7O2/c1-3-5-25(40)32-22-7-4-6-20(18-22)29(30,31)26-24-12-13-38(19-39)27(24)35-28(34-26)33-21-8-10-23(11-9-21)37-16-14-36(2)15-17-37/h3-13,18,39H,14-17,19H2,1-2H3,(H,32,40)(H,33,34,35)
InChIKeyYMAPODDOXDITOE-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.53
Rot. Bonds8

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

N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide (PubChem CID 78140922) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
PubChem CID78140922
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC NameN-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CO)c1
InChIInChI=1S/C29H31F2N7O2/c1-3-5-25(40)32-22-7-4-6-20(18-22)29(30,31)26-24-12-13-38(19-39)27(24)35-28(34-26)33-21-8-10-23(11-9-21)37-16-14-36(2)15-17-37/h3-13,18,39H,14-17,19H2,1-2H3,(H,32,40)(H,33,34,35)
InChIKeyYMAPODDOXDITOE-UHFFFAOYSA-N
XLogP4.53
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
CID 123524262
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155567447
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 163216075
5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
CID 123905748
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
CID 146696115
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475371
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547

Frequently Asked Questions

What is the IUPAC name of N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide?
The IUPAC name of N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide (CID 78140922) is N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide.
What is the SMILES notation for N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide?
The canonical SMILES for N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide is CC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CO)c1.
What is the InChIKey of N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide?
The InChIKey is YMAPODDOXDITOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-3-5-25(40)32-22-7-4-6-20(18-22)29(30,31)26-24-12-13-38(19-39)27(24)35-28(34-26)33-21-8-10-23(11-9-21)37-16-14-36(2)15-17-37/h3-13,18,39H,14-17,19H2,1-2H3,(H,32,40)(H,33,34,35).
What are the key properties of N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide?
N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide has a molecular weight of 547.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 78140922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).